tert-butyl (3R)-3-[pentadecyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylate

C32H54N2O4 — CID 167356492

IUPACtert-butyl (3R)-3-[pentadecyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylate
SMILESCCCCCCCCCCCCCCCN(C(=O)OCc1ccccc1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H54N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-24-34(31(36)37-27-28-21-18-17-19-22-28)29-23-25-33(26-29)30(35)38-32(2,3)4/h17-19,21-22,29H,5-16,20,23-27H2,1-4H3/t29-/m1/s1
InChIKeyUVIPSLQDZOEQCH-GDLZYMKVSA-N
MW530.79 g/mol
LogP8.73
Rot. Bonds17

About tert-butyl (3R)-3-[pentadecyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[pentadecyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylate (PubChem CID 167356492) has the molecular formula C32H54N2O4 and a molecular weight of 530.79 g/mol. Its IUPAC name is tert-butyl (3R)-3-[pentadecyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[pentadecyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylate
PubChem CID167356492
Molecular FormulaC32H54N2O4
Molecular Weight530.79 g/mol
Exact Mass530.41
IUPAC Nametert-butyl (3R)-3-[pentadecyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylate
SMILESCCCCCCCCCCCCCCCN(C(=O)OCc1ccccc1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H54N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-24-34(31(36)37-27-28-21-18-17-19-22-28)29-23-25-33(26-29)30(35)38-32(2,3)4/h17-19,21-22,29H,5-16,20,23-27H2,1-4H3/t29-/m1/s1
InChIKeyUVIPSLQDZOEQCH-GDLZYMKVSA-N
XLogP8.73
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.79
LogP ≤ 58.73
H-Bond Donors ≤ 50
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 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 22894079
tert-butyl (5R)-3,3-difluoro-5-[phenylmethoxycarbonyl(3-phenylmethoxypropyl)amino]piperidine-1-carboxylate
CID 171523856
tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 121293773
tert-butyl (3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 124562604
benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
(3R)-3-[carboxymethyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylic acid
CID 140554013
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl (3aS,6aR)-5-[oxan-4-ylmethyl(phenylmethoxycarbonyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 175980947

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[pentadecyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[pentadecyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylate (CID 167356492) is tert-butyl (3R)-3-[pentadecyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[pentadecyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[pentadecyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylate is CCCCCCCCCCCCCCCN(C(=O)OCc1ccccc1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[pentadecyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is UVIPSLQDZOEQCH-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H54N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-24-34(31(36)37-27-28-21-18-17-19-22-28)29-23-25-33(26-29)30(35)38-32(2,3)4/h17-19,21-22,29H,5-16,20,23-27H2,1-4H3/t29-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[pentadecyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[pentadecyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 530.79 g/mol, XLogP of 8.73, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[pentadecyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167356492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).