oxan-4-yl N-[(3S,4R)-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate

C27H44N2O6 — CID 69010996

IUPACoxan-4-yl N-[(3S,4R)-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate
SMILESCOCCCOc1cc(CC(C[C@@H]2CNC[C@H]2NC(=O)OC2CCOCC2)C(C)C)ccc1OC
InChIInChI=1S/C27H44N2O6/c1-19(2)21(14-20-6-7-25(32-4)26(15-20)34-11-5-10-31-3)16-22-17-28-18-24(22)29-27(30)35-23-8-12-33-13-9-23/h6-7,15,19,21-24,28H,5,8-14,16-18H2,1-4H3,(H,29,30)/t21?,22-,24-/m1/s1
InChIKeyLOTLPCFDCLQBJC-YUWPFLFCSA-N
MW492.66 g/mol
LogP3.81
Rot. Bonds13

About oxan-4-yl N-[(3S,4R)-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate

oxan-4-yl N-[(3S,4R)-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate (PubChem CID 69010996) has the molecular formula C27H44N2O6 and a molecular weight of 492.66 g/mol. Its IUPAC name is oxan-4-yl N-[(3S,4R)-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nameoxan-4-yl N-[(3S,4R)-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate
PubChem CID69010996
Molecular FormulaC27H44N2O6
Molecular Weight492.66 g/mol
Exact Mass492.32
IUPAC Nameoxan-4-yl N-[(3S,4R)-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate
SMILESCOCCCOc1cc(CC(C[C@@H]2CNC[C@H]2NC(=O)OC2CCOCC2)C(C)C)ccc1OC
InChIInChI=1S/C27H44N2O6/c1-19(2)21(14-20-6-7-25(32-4)26(15-20)34-11-5-10-31-3)16-22-17-28-18-24(22)29-27(30)35-23-8-12-33-13-9-23/h6-7,15,19,21-24,28H,5,8-14,16-18H2,1-4H3,(H,29,30)/t21?,22-,24-/m1/s1
InChIKeyLOTLPCFDCLQBJC-YUWPFLFCSA-N
XLogP3.81
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

oxan-4-yl N-[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate
CID 23725770
oxan-4-ylmethyl N-[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate
CID 23725769
N-cyclopropyl-N-[[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide
CID 90904171
N-cyclopropyl-N-[[(3S,4S)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-phenylacetamide
CID 23658783
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide
CID 25232079
oxan-4-yl N-cyclopropyl-N-[[(3R,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate
CID 23658959
oxan-4-yl N-cyclopropyl-N-[[(3S,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate
CID 68991982
oxan-4-yl N-cyclopropyl-N-[[(3S,4S)-4-[[cyclopropyl-[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate
CID 59512474
(2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(2-methoxyethyl)oxan-4-yl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 71081755
5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-oxolan-3-yl]-2-propan-2-ylnonanamide
CID 91029431
methyl (E,2S,7R)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoate
CID 53486195
7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 123378037

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl N-[(3S,4R)-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of oxan-4-yl N-[(3S,4R)-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate (CID 69010996) is oxan-4-yl N-[(3S,4R)-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for oxan-4-yl N-[(3S,4R)-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for oxan-4-yl N-[(3S,4R)-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate is COCCCOc1cc(CC(C[C@@H]2CNC[C@H]2NC(=O)OC2CCOCC2)C(C)C)ccc1OC.
What is the InChIKey of oxan-4-yl N-[(3S,4R)-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate?
The InChIKey is LOTLPCFDCLQBJC-YUWPFLFCSA-N. The full InChI is InChI=1S/C27H44N2O6/c1-19(2)21(14-20-6-7-25(32-4)26(15-20)34-11-5-10-31-3)16-22-17-28-18-24(22)29-27(30)35-23-8-12-33-13-9-23/h6-7,15,19,21-24,28H,5,8-14,16-18H2,1-4H3,(H,29,30)/t21?,22-,24-/m1/s1.
What are the key properties of oxan-4-yl N-[(3S,4R)-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate?
oxan-4-yl N-[(3S,4R)-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate has a molecular weight of 492.66 g/mol, XLogP of 3.81, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl N-[(3S,4R)-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 69010996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).