methyl (2S)-2-[(3R)-3-phenylpyrrolidin-1-yl]butanoate

C15H21NO2 — CID 52534456

IUPACmethyl (2S)-2-[(3R)-3-phenylpyrrolidin-1-yl]butanoate
SMILESCC[C@@H](C(=O)OC)N1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C15H21NO2/c1-3-14(15(17)18-2)16-10-9-13(11-16)12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyZSFDLEAGLNVITG-KBPBESRZSA-N
MW247.34 g/mol
LogP2.43
Rot. Bonds4

About methyl (2S)-2-[(3R)-3-phenylpyrrolidin-1-yl]butanoate

methyl (2S)-2-[(3R)-3-phenylpyrrolidin-1-yl]butanoate (PubChem CID 52534456) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl (2S)-2-[(3R)-3-phenylpyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3R)-3-phenylpyrrolidin-1-yl]butanoate
PubChem CID52534456
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl (2S)-2-[(3R)-3-phenylpyrrolidin-1-yl]butanoate
SMILESCC[C@@H](C(=O)OC)N1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C15H21NO2/c1-3-14(15(17)18-2)16-10-9-13(11-16)12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyZSFDLEAGLNVITG-KBPBESRZSA-N
XLogP2.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 55039477
ethyl 2-(3-phenylpyrrolidin-1-yl)propanoate
CID 62070395
4-amino-2-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 64693583
2-methyl-3-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 79406550
2-[1-(3-phenylpyrrolidin-1-yl)propyl]phenol
CID 82957556
phenyl 2-(4-hydroxypiperidin-1-yl)butanoate
CID 90768997
N-methyl-2-(3-phenylpyrrolidin-1-yl)pentan-3-amine
CID 62132289
(2S)-2-amino-1-(3-phenylpyrrolidin-1-yl)butan-1-one
CID 79023414
3-phenyl-1-propan-2-ylpyrrolidine
CID 3447557
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate
CID 40804528
(2S)-N-[(4-methoxyphenyl)methyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]propanamide
CID 95308982
2-methoxy-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 112687859

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3R)-3-phenylpyrrolidin-1-yl]butanoate?
The IUPAC name of methyl (2S)-2-[(3R)-3-phenylpyrrolidin-1-yl]butanoate (CID 52534456) is methyl (2S)-2-[(3R)-3-phenylpyrrolidin-1-yl]butanoate.
What is the SMILES notation for methyl (2S)-2-[(3R)-3-phenylpyrrolidin-1-yl]butanoate?
The canonical SMILES for methyl (2S)-2-[(3R)-3-phenylpyrrolidin-1-yl]butanoate is CC[C@@H](C(=O)OC)N1CC[C@H](c2ccccc2)C1.
What is the InChIKey of methyl (2S)-2-[(3R)-3-phenylpyrrolidin-1-yl]butanoate?
The InChIKey is ZSFDLEAGLNVITG-KBPBESRZSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-14(15(17)18-2)16-10-9-13(11-16)12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of methyl (2S)-2-[(3R)-3-phenylpyrrolidin-1-yl]butanoate?
methyl (2S)-2-[(3R)-3-phenylpyrrolidin-1-yl]butanoate has a molecular weight of 247.34 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3R)-3-phenylpyrrolidin-1-yl]butanoate is sourced from PubChem (CID 52534456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).