(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-chlorophenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide

C24H30ClN3O3 — CID 45213868

IUPAC(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-chlorophenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)N1C[C@H](NCc2ccc(Cl)cc2)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H30ClN3O3/c1-16(2)28-14-20(27-13-18-3-6-19(25)7-4-18)12-21(28)24(29)26-10-9-17-5-8-22-23(11-17)31-15-30-22/h3-8,11,16,20-21,27H,9-10,12-15H2,1-2H3,(H,26,29)/t20-,21+/m1/s1
InChIKeyVBWRSJAMZNKIRO-RTWAWAEBSA-N
MW443.98 g/mol
LogP3.37
Rot. Bonds8

About (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-chlorophenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide

(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-chlorophenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 45213868) has the molecular formula C24H30ClN3O3 and a molecular weight of 443.98 g/mol. Its IUPAC name is (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-chlorophenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-chlorophenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID45213868
Molecular FormulaC24H30ClN3O3
Molecular Weight443.98 g/mol
Exact Mass443.20
IUPAC Name(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-chlorophenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)N1C[C@H](NCc2ccc(Cl)cc2)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H30ClN3O3/c1-16(2)28-14-20(27-13-18-3-6-19(25)7-4-18)12-21(28)24(29)26-10-9-17-5-8-22-23(11-17)31-15-30-22/h3-8,11,16,20-21,27H,9-10,12-15H2,1-2H3,(H,26,29)/t20-,21+/m1/s1
InChIKeyVBWRSJAMZNKIRO-RTWAWAEBSA-N
XLogP3.37
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45250777
(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-methoxynaphthalen-1-yl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide
CID 28957740
(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(4-propan-2-ylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 28955423
(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 45222232
(2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307067
(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45236179
(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 28908327
(2S,4S)-4-(benzylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide
CID 45222870
(2S,4S)-N-ethyl-4-[(4-methylsulfanylphenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide
CID 45223108
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
cis-(1S,2R)-2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125153991
(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307015

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-chlorophenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-chlorophenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide (CID 45213868) is (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-chlorophenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-chlorophenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-chlorophenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide is CC(C)N1C[C@H](NCc2ccc(Cl)cc2)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-chlorophenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is VBWRSJAMZNKIRO-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H30ClN3O3/c1-16(2)28-14-20(27-13-18-3-6-19(25)7-4-18)12-21(28)24(29)26-10-9-17-5-8-22-23(11-17)31-15-30-22/h3-8,11,16,20-21,27H,9-10,12-15H2,1-2H3,(H,26,29)/t20-,21+/m1/s1.
What are the key properties of (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-chlorophenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide?
(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-chlorophenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 443.98 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-chlorophenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 45213868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).