[(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1'-(2-methoxyethoxycarbonyloxymethyl)-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-2-yl]methyl 2-methoxyethyl carbonate

C30H38F6N2O10 — CID 167045141

IUPAC[(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1'-(2-methoxyethoxycarbonyloxymethyl)-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-2-yl]methyl 2-methoxyethyl carbonate
SMILESCOCCOC(=O)OCN1C(=O)CC[C@]12CC1C[C@@]1(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(COC(=O)OCCOC)C2
InChIInChI=1S/C30H38F6N2O10/c1-19(20-10-21(29(31,32)33)12-22(11-20)30(34,35)36)46-16-28-14-23(28)13-27(15-37(28)17-47-25(40)44-8-6-42-2)5-4-24(39)38(27)18-48-26(41)45-9-7-43-3/h10-12,19,23H,4-9,13-18H2,1-3H3/t19-,23?,27-,28+/m1/s1
InChIKeyNTGSQDQYHXWNQS-ZWSYZVRCSA-N
MW700.63 g/mol
LogP5.14
Rot. Bonds14

About [(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1'-(2-methoxyethoxycarbonyloxymethyl)-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-2-yl]methyl 2-methoxyethyl carbonate

[(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1'-(2-methoxyethoxycarbonyloxymethyl)-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-2-yl]methyl 2-methoxyethyl carbonate (PubChem CID 167045141) has the molecular formula C30H38F6N2O10 and a molecular weight of 700.63 g/mol. Its IUPAC name is [(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1'-(2-methoxyethoxycarbonyloxymethyl)-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-2-yl]methyl 2-methoxyethyl carbonate.

Molecular Properties

Compound Name[(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1'-(2-methoxyethoxycarbonyloxymethyl)-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-2-yl]methyl 2-methoxyethyl carbonate
PubChem CID167045141
Molecular FormulaC30H38F6N2O10
Molecular Weight700.63 g/mol
Exact Mass700.24
IUPAC Name[(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1'-(2-methoxyethoxycarbonyloxymethyl)-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-2-yl]methyl 2-methoxyethyl carbonate
SMILESCOCCOC(=O)OCN1C(=O)CC[C@]12CC1C[C@@]1(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(COC(=O)OCCOC)C2
InChIInChI=1S/C30H38F6N2O10/c1-19(20-10-21(29(31,32)33)12-22(11-20)30(34,35)36)46-16-28-14-23(28)13-27(15-37(28)17-47-25(40)44-8-6-42-2)5-4-24(39)38(27)18-48-26(41)45-9-7-43-3/h10-12,19,23H,4-9,13-18H2,1-3H3/t19-,23?,27-,28+/m1/s1
InChIKeyNTGSQDQYHXWNQS-ZWSYZVRCSA-N
XLogP5.14
TPSA122.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.63
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1'-(2-methoxyethoxycarbonyloxymethyl)-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-2-yl]methyl 2-methoxyethyl carbonate with MolForge

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Related Compounds

[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate
CID 167045111
2-[(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-1'-carbonyl]oxyacetic acid
CID 163911445
[(5S,8S)-8-[[(1R)-1-(3,5-dimethylphenyl)ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-1-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate
CID 167654802
[(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl] acetate
CID 58633917
N-(aminomethylidene)-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutane-1-carboxamide
CID 89058370
(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
CID 11641619
6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3,6-dimethylpiperidin-3-ol
CID 23574831
(2R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,2-dimethyl-5-methylidenepiperidine
CID 58633818
(8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-4-oxa-1,7-diazabicyclo[5.3.2]dodecan-11-one
CID 147696769
2-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-2-phenylpiperidin-1-yl]acetamide
CID 143245507
1-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,6-dimethylpiperidin-3-yl]ethanol
CID 23574729
2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetic acid;hydrochloride
CID 87973193

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1'-(2-methoxyethoxycarbonyloxymethyl)-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-2-yl]methyl 2-methoxyethyl carbonate?
The IUPAC name of [(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1'-(2-methoxyethoxycarbonyloxymethyl)-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-2-yl]methyl 2-methoxyethyl carbonate (CID 167045141) is [(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1'-(2-methoxyethoxycarbonyloxymethyl)-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-2-yl]methyl 2-methoxyethyl carbonate.
What is the SMILES notation for [(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1'-(2-methoxyethoxycarbonyloxymethyl)-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-2-yl]methyl 2-methoxyethyl carbonate?
The canonical SMILES for [(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1'-(2-methoxyethoxycarbonyloxymethyl)-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-2-yl]methyl 2-methoxyethyl carbonate is COCCOC(=O)OCN1C(=O)CC[C@]12CC1C[C@@]1(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(COC(=O)OCCOC)C2.
What is the InChIKey of [(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1'-(2-methoxyethoxycarbonyloxymethyl)-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-2-yl]methyl 2-methoxyethyl carbonate?
The InChIKey is NTGSQDQYHXWNQS-ZWSYZVRCSA-N. The full InChI is InChI=1S/C30H38F6N2O10/c1-19(20-10-21(29(31,32)33)12-22(11-20)30(34,35)36)46-16-28-14-23(28)13-27(15-37(28)17-47-25(40)44-8-6-42-2)5-4-24(39)38(27)18-48-26(41)45-9-7-43-3/h10-12,19,23H,4-9,13-18H2,1-3H3/t19-,23?,27-,28+/m1/s1.
What are the key properties of [(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1'-(2-methoxyethoxycarbonyloxymethyl)-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-2-yl]methyl 2-methoxyethyl carbonate?
[(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1'-(2-methoxyethoxycarbonyloxymethyl)-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-2-yl]methyl 2-methoxyethyl carbonate has a molecular weight of 700.63 g/mol, XLogP of 5.14, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1'-(2-methoxyethoxycarbonyloxymethyl)-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-2-yl]methyl 2-methoxyethyl carbonate is sourced from PubChem (CID 167045141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).