benzyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

C27H30N2O3 — CID 70302435

IUPACbenzyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESC[C@@H]1[C@H](COCc2ccccc2)[C@H](N)[C@H](c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C27H30N2O3/c1-20-24(19-31-17-21-11-5-2-6-12-21)25(28)26(23-15-9-4-10-16-23)29(20)27(30)32-18-22-13-7-3-8-14-22/h2-16,20,24-26H,17-19,28H2,1H3/t20-,24+,25+,26+/m1/s1
InChIKeyLCQFXNKGHYPIOD-CHQQOIJLSA-N
MW430.55 g/mol
LogP4.93
Rot. Bonds7

About benzyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

benzyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 70302435) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is benzyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID70302435
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Namebenzyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESC[C@@H]1[C@H](COCc2ccccc2)[C@H](N)[C@H](c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C27H30N2O3/c1-20-24(19-31-17-21-11-5-2-6-12-21)25(28)26(23-15-9-4-10-16-23)29(20)27(30)32-18-22-13-7-3-8-14-22/h2-16,20,24-26H,17-19,28H2,1H3/t20-,24+,25+,26+/m1/s1
InChIKeyLCQFXNKGHYPIOD-CHQQOIJLSA-N
XLogP4.93
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R,3S,4S,5S)-4-amino-3-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-1-carboxylate
CID 70304033
1-O-benzyl 3-O-methyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenylpyrrolidine-1,3-dicarboxylate
CID 15454895
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
1-O-benzyl 3-O-methyl (2R,3S,4S,5R)-4,5-bis(hydroxymethyl)-2-phenylpyrrolidine-1,3-dicarboxylate
CID 24807598
(1S,2R,3S,4S,5S)-2-amino-3,4-dimethyl-5-(phenylmethoxymethyl)cyclopentan-1-ol
CID 58451425
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
benzyl (2R,3S,6R)-3-amino-6-methoxy-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102343903
benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate
CID 102294969
6-O-benzyl 3-O-ethyl (1R,2S,4R,5S,7R)-2,4-dimethyl-7-phenyl-3,6-diazatricyclo[3.2.0.02,4]heptane-3,6-dicarboxylate
CID 23259378
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 59730574

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 70302435) is benzyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is C[C@@H]1[C@H](COCc2ccccc2)[C@H](N)[C@H](c2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is LCQFXNKGHYPIOD-CHQQOIJLSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-20-24(19-31-17-21-11-5-2-6-12-21)25(28)26(23-15-9-4-10-16-23)29(20)27(30)32-18-22-13-7-3-8-14-22/h2-16,20,24-26H,17-19,28H2,1H3/t20-,24+,25+,26+/m1/s1.
What are the key properties of benzyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
benzyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 430.55 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 70302435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).