[(3R,4R)-1-(cyclopentylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine

C17H26N2O2S — CID 120876832

IUPAC[(3R,4R)-1-(cyclopentylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CN(S(=O)(=O)CC2CCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H26N2O2S/c18-10-16-11-19(12-17(16)15-8-2-1-3-9-15)22(20,21)13-14-6-4-5-7-14/h1-3,8-9,14,16-17H,4-7,10-13,18H2/t16-,17+/m1/s1
InChIKeyPSGCNSKMTBUMKA-SJORKVTESA-N
MW322.47 g/mol
LogP2.18
Rot. Bonds5

About [(3R,4R)-1-(cyclopentylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine

[(3R,4R)-1-(cyclopentylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine (PubChem CID 120876832) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is [(3R,4R)-1-(cyclopentylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3R,4R)-1-(cyclopentylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine
PubChem CID120876832
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name[(3R,4R)-1-(cyclopentylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CN(S(=O)(=O)CC2CCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H26N2O2S/c18-10-16-11-19(12-17(16)15-8-2-1-3-9-15)22(20,21)13-14-6-4-5-7-14/h1-3,8-9,14,16-17H,4-7,10-13,18H2/t16-,17+/m1/s1
InChIKeyPSGCNSKMTBUMKA-SJORKVTESA-N
XLogP2.18
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-1-(cyclopropylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine
CID 120765936
[(3R,4R)-1-(2-methylsulfonylethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766071
[(3R,4R)-4-phenyl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-yl]methanamine
CID 120765764
[(3R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120766286
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
[(3R,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766211
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-cyclobutylethanone;hydrochloride
CID 120742586
[(3R,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766179
[(3R,4R)-1-(cyclobutylmethyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759708
[(3R,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765692
[(3R,4R)-1-(2,3-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120766238
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-cyclohexylbutan-1-one
CID 120742717

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-(cyclopentylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine?
The IUPAC name of [(3R,4R)-1-(cyclopentylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine (CID 120876832) is [(3R,4R)-1-(cyclopentylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(3R,4R)-1-(cyclopentylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [(3R,4R)-1-(cyclopentylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine is NC[C@@H]1CN(S(=O)(=O)CC2CCCC2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-1-(cyclopentylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine?
The InChIKey is PSGCNSKMTBUMKA-SJORKVTESA-N. The full InChI is InChI=1S/C17H26N2O2S/c18-10-16-11-19(12-17(16)15-8-2-1-3-9-15)22(20,21)13-14-6-4-5-7-14/h1-3,8-9,14,16-17H,4-7,10-13,18H2/t16-,17+/m1/s1.
What are the key properties of [(3R,4R)-1-(cyclopentylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine?
[(3R,4R)-1-(cyclopentylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine has a molecular weight of 322.47 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-(cyclopentylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120876832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).