tert-butyl (2R)-2-[3-[2-(3-fluorophenoxy)ethylamino]-3-oxopropyl]pyrrolidine-1-carboxylate

C20H29FN2O4 — CID 124889172

IUPACtert-butyl (2R)-2-[3-[2-(3-fluorophenoxy)ethylamino]-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CCC(=O)NCCOc1cccc(F)c1
InChIInChI=1S/C20H29FN2O4/c1-20(2,3)27-19(25)23-12-5-7-16(23)9-10-18(24)22-11-13-26-17-8-4-6-15(21)14-17/h4,6,8,14,16H,5,7,9-13H2,1-3H3,(H,22,24)/t16-/m1/s1
InChIKeyHGALYPUMBTXOJJ-MRXNPFEDSA-N
MW380.46 g/mol
LogP3.50
Rot. Bonds7

About tert-butyl (2R)-2-[3-[2-(3-fluorophenoxy)ethylamino]-3-oxopropyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[3-[2-(3-fluorophenoxy)ethylamino]-3-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 124889172) has the molecular formula C20H29FN2O4 and a molecular weight of 380.46 g/mol. Its IUPAC name is tert-butyl (2R)-2-[3-[2-(3-fluorophenoxy)ethylamino]-3-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[3-[2-(3-fluorophenoxy)ethylamino]-3-oxopropyl]pyrrolidine-1-carboxylate
PubChem CID124889172
Molecular FormulaC20H29FN2O4
Molecular Weight380.46 g/mol
Exact Mass380.21
IUPAC Nametert-butyl (2R)-2-[3-[2-(3-fluorophenoxy)ethylamino]-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CCC(=O)NCCOc1cccc(F)c1
InChIInChI=1S/C20H29FN2O4/c1-20(2,3)27-19(25)23-12-5-7-16(23)9-10-18(24)22-11-13-26-17-8-4-6-15(21)14-17/h4,6,8,14,16H,5,7,9-13H2,1-3H3,(H,22,24)/t16-/m1/s1
InChIKeyHGALYPUMBTXOJJ-MRXNPFEDSA-N
XLogP3.50
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 86327071
tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 123815493
tert-butyl 2-[2-(5-fluoro-2-propan-2-ylanilino)ethyl]pyrrolidine-1-carboxylate
CID 176701380
tert-butyl 2-[[(3-fluorophenyl)methylsulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 71631388
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137
tert-butyl 2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 155598499
tert-butyl 2-[2-(2,4-difluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724028
tert-butyl (2S)-2-(4-chloro-3-oxobutyl)pyrrolidine-1-carboxylate
CID 58574825
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 138481057
tert-butyl 2-[2-(3-fluorophenyl)-2-hydroxyethyl]azocane-1-carboxylate
CID 114239643
(2R)-N-[2-(3-fluorophenoxy)ethyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 35097802

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[3-[2-(3-fluorophenoxy)ethylamino]-3-oxopropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[3-[2-(3-fluorophenoxy)ethylamino]-3-oxopropyl]pyrrolidine-1-carboxylate (CID 124889172) is tert-butyl (2R)-2-[3-[2-(3-fluorophenoxy)ethylamino]-3-oxopropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[3-[2-(3-fluorophenoxy)ethylamino]-3-oxopropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[3-[2-(3-fluorophenoxy)ethylamino]-3-oxopropyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1CCC(=O)NCCOc1cccc(F)c1.
What is the InChIKey of tert-butyl (2R)-2-[3-[2-(3-fluorophenoxy)ethylamino]-3-oxopropyl]pyrrolidine-1-carboxylate?
The InChIKey is HGALYPUMBTXOJJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H29FN2O4/c1-20(2,3)27-19(25)23-12-5-7-16(23)9-10-18(24)22-11-13-26-17-8-4-6-15(21)14-17/h4,6,8,14,16H,5,7,9-13H2,1-3H3,(H,22,24)/t16-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[3-[2-(3-fluorophenoxy)ethylamino]-3-oxopropyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[3-[2-(3-fluorophenoxy)ethylamino]-3-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 380.46 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[3-[2-(3-fluorophenoxy)ethylamino]-3-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 124889172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).