(2S,4R)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-propan-2-ylpyrrolidine-2-carboxamide

C22H34ClN3O — CID 29154210

IUPAC(2S,4R)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@@H](NC2CCCCCC2)CN1Cc1cccc(Cl)c1
InChIInChI=1S/C22H34ClN3O/c1-16(2)24-22(27)21-13-20(25-19-10-5-3-4-6-11-19)15-26(21)14-17-8-7-9-18(23)12-17/h7-9,12,16,19-21,25H,3-6,10-11,13-15H2,1-2H3,(H,24,27)/t20-,21+/m1/s1
InChIKeyYQSBSXHEFZCAHP-RTWAWAEBSA-N
MW391.99 g/mol
LogP4.12
Rot. Bonds6

About (2S,4R)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-propan-2-ylpyrrolidine-2-carboxamide

(2S,4R)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 29154210) has the molecular formula C22H34ClN3O and a molecular weight of 391.99 g/mol. Its IUPAC name is (2S,4R)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID29154210
Molecular FormulaC22H34ClN3O
Molecular Weight391.99 g/mol
Exact Mass391.24
IUPAC Name(2S,4R)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@@H](NC2CCCCCC2)CN1Cc1cccc(Cl)c1
InChIInChI=1S/C22H34ClN3O/c1-16(2)24-22(27)21-13-20(25-19-10-5-3-4-6-11-19)15-26(21)14-17-8-7-9-18(23)12-17/h7-9,12,16,19-21,25H,3-6,10-11,13-15H2,1-2H3,(H,24,27)/t20-,21+/m1/s1
InChIKeyYQSBSXHEFZCAHP-RTWAWAEBSA-N
XLogP4.12
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.99
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 118755738
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(9-ethylcarbazol-3-yl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 45243721
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-ethylpyrrolidine-2-carboxamide
CID 118755255
(2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 126465083
(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-(2-methylbut-2-enylamino)pyrrolidine-2-carboxamide
CID 91940276
(2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-[(3-phenylmethoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45245718
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45235483
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
(2S,4R)-1-benzyl-N-methyl-4-(propan-2-ylamino)pyrrolidine-2-carboxamide
CID 45245451
methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate
CID 42164592
methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-hydroxypiperidine-2-carboxylate
CID 133118121
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(3,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 45210239

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-propan-2-ylpyrrolidine-2-carboxamide (CID 29154210) is (2S,4R)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-propan-2-ylpyrrolidine-2-carboxamide is CC(C)NC(=O)[C@@H]1C[C@@H](NC2CCCCCC2)CN1Cc1cccc(Cl)c1.
What is the InChIKey of (2S,4R)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is YQSBSXHEFZCAHP-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H34ClN3O/c1-16(2)24-22(27)21-13-20(25-19-10-5-3-4-6-11-19)15-26(21)14-17-8-7-9-18(23)12-17/h7-9,12,16,19-21,25H,3-6,10-11,13-15H2,1-2H3,(H,24,27)/t20-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-propan-2-ylpyrrolidine-2-carboxamide?
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 391.99 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 29154210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).