(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-(2-methylbut-2-enylamino)pyrrolidine-2-carboxamide

C20H30ClN3O2 — CID 91940276

IUPAC(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-(2-methylbut-2-enylamino)pyrrolidine-2-carboxamide
SMILESCC=C(C)CN[C@@H]1C[C@@H](C(=O)NCCOC)N(Cc2cccc(Cl)c2)C1
InChIInChI=1S/C20H30ClN3O2/c1-4-15(2)12-23-18-11-19(20(25)22-8-9-26-3)24(14-18)13-16-6-5-7-17(21)10-16/h4-7,10,18-19,23H,8-9,11-14H2,1-3H3,(H,22,25)/t18-,19+/m1/s1
InChIKeyFSQVNRFGBKZMRD-MOPGFXCFSA-N
MW379.93 g/mol
LogP2.60
Rot. Bonds9

About (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-(2-methylbut-2-enylamino)pyrrolidine-2-carboxamide

(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-(2-methylbut-2-enylamino)pyrrolidine-2-carboxamide (PubChem CID 91940276) has the molecular formula C20H30ClN3O2 and a molecular weight of 379.93 g/mol. Its IUPAC name is (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-(2-methylbut-2-enylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-(2-methylbut-2-enylamino)pyrrolidine-2-carboxamide
PubChem CID91940276
Molecular FormulaC20H30ClN3O2
Molecular Weight379.93 g/mol
Exact Mass379.20
IUPAC Name(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-(2-methylbut-2-enylamino)pyrrolidine-2-carboxamide
SMILESCC=C(C)CN[C@@H]1C[C@@H](C(=O)NCCOC)N(Cc2cccc(Cl)c2)C1
InChIInChI=1S/C20H30ClN3O2/c1-4-15(2)12-23-18-11-19(20(25)22-8-9-26-3)24(14-18)13-16-6-5-7-17(21)10-16/h4-7,10,18-19,23H,8-9,11-14H2,1-3H3,(H,22,25)/t18-,19+/m1/s1
InChIKeyFSQVNRFGBKZMRD-MOPGFXCFSA-N
XLogP2.60
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(3,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 45210239
(2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45197212
(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45217217
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45237170
(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45226337
(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 126465129
methyl 4-[[[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-(2-methoxyethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate
CID 45251595
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45235483
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]pyrrolidine-2-carboxamide
CID 45222765
(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 45185842
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 29154210
(2S,4R)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide
CID 126465594

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-(2-methylbut-2-enylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-(2-methylbut-2-enylamino)pyrrolidine-2-carboxamide (CID 91940276) is (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-(2-methylbut-2-enylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-(2-methylbut-2-enylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-(2-methylbut-2-enylamino)pyrrolidine-2-carboxamide is CC=C(C)CN[C@@H]1C[C@@H](C(=O)NCCOC)N(Cc2cccc(Cl)c2)C1.
What is the InChIKey of (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-(2-methylbut-2-enylamino)pyrrolidine-2-carboxamide?
The InChIKey is FSQVNRFGBKZMRD-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H30ClN3O2/c1-4-15(2)12-23-18-11-19(20(25)22-8-9-26-3)24(14-18)13-16-6-5-7-17(21)10-16/h4-7,10,18-19,23H,8-9,11-14H2,1-3H3,(H,22,25)/t18-,19+/m1/s1.
What are the key properties of (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-(2-methylbut-2-enylamino)pyrrolidine-2-carboxamide?
(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-(2-methylbut-2-enylamino)pyrrolidine-2-carboxamide has a molecular weight of 379.93 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-(2-methylbut-2-enylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 91940276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).