methyl (2S)-1-[(2S)-2-chloro-3-phenylmethoxypropyl]pyrrolidine-2-carboxylate

C16H22ClNO3 — CID 24746015

IUPACmethyl (2S)-1-[(2S)-2-chloro-3-phenylmethoxypropyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C[C@H](Cl)COCc1ccccc1
InChIInChI=1S/C16H22ClNO3/c1-20-16(19)15-8-5-9-18(15)10-14(17)12-21-11-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3/t14-,15-/m0/s1
InChIKeyMOOQPHXUZOQINR-GJZGRUSLSA-N
MW311.81 g/mol
LogP2.45
Rot. Bonds7

About methyl (2S)-1-[(2S)-2-chloro-3-phenylmethoxypropyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-2-chloro-3-phenylmethoxypropyl]pyrrolidine-2-carboxylate (PubChem CID 24746015) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-chloro-3-phenylmethoxypropyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-chloro-3-phenylmethoxypropyl]pyrrolidine-2-carboxylate
PubChem CID24746015
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Namemethyl (2S)-1-[(2S)-2-chloro-3-phenylmethoxypropyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C[C@H](Cl)COCc1ccccc1
InChIInChI=1S/C16H22ClNO3/c1-20-16(19)15-8-5-9-18(15)10-14(17)12-21-11-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3/t14-,15-/m0/s1
InChIKeyMOOQPHXUZOQINR-GJZGRUSLSA-N
XLogP2.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
[2-(methylamino)-3-phenylmethoxypropyl] 1-ethylpyrrolidine-2-carboxylate
CID 170356926
benzyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylate
CID 101460182
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate
CID 97063553
methyl 1-(4-phenylbutyl)piperidine-2-carboxylate
CID 114334490
ethyl (2S)-1-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-2-carboxylate
CID 138628046
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate
CID 62028427
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
(2S)-1-[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylic acid
CID 123266377

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-chloro-3-phenylmethoxypropyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-chloro-3-phenylmethoxypropyl]pyrrolidine-2-carboxylate (CID 24746015) is methyl (2S)-1-[(2S)-2-chloro-3-phenylmethoxypropyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-chloro-3-phenylmethoxypropyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-chloro-3-phenylmethoxypropyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C[C@H](Cl)COCc1ccccc1.
What is the InChIKey of methyl (2S)-1-[(2S)-2-chloro-3-phenylmethoxypropyl]pyrrolidine-2-carboxylate?
The InChIKey is MOOQPHXUZOQINR-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-20-16(19)15-8-5-9-18(15)10-14(17)12-21-11-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3/t14-,15-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-chloro-3-phenylmethoxypropyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-2-chloro-3-phenylmethoxypropyl]pyrrolidine-2-carboxylate has a molecular weight of 311.81 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-2-chloro-3-phenylmethoxypropyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 24746015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).