(3R,4S)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide

C22H32N2O4 — CID 93150748

IUPAC(3R,4S)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c([C@H]2CN(C(=O)C3CC3)C[C@@H]2C(=O)NCCC(C)C)c1
InChIInChI=1S/C22H32N2O4/c1-14(2)9-10-23-21(25)19-13-24(22(26)15-5-6-15)12-18(19)17-11-16(27-3)7-8-20(17)28-4/h7-8,11,14-15,18-19H,5-6,9-10,12-13H2,1-4H3,(H,23,25)/t18-,19+/m1/s1
InChIKeyNTTMLSDLBHCZPW-MOPGFXCFSA-N
MW388.51 g/mol
LogP2.82
Rot. Bonds8

About (3R,4S)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide

(3R,4S)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide (PubChem CID 93150748) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is (3R,4S)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
PubChem CID93150748
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name(3R,4S)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c([C@H]2CN(C(=O)C3CC3)C[C@@H]2C(=O)NCCC(C)C)c1
InChIInChI=1S/C22H32N2O4/c1-14(2)9-10-23-21(25)19-13-24(22(26)15-5-6-15)12-18(19)17-11-16(27-3)7-8-20(17)28-4/h7-8,11,14-15,18-19H,5-6,9-10,12-13H2,1-4H3,(H,23,25)/t18-,19+/m1/s1
InChIKeyNTTMLSDLBHCZPW-MOPGFXCFSA-N
XLogP2.82
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-(cyclopropanecarbonyl)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93154740
(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93150633
1-(cyclopropanecarbonyl)-4-(2-methoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42829641
(3R,4R)-4-(2,5-dimethoxyphenyl)-1-(3-methoxybenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93150770
(3R,4S)-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93150772
(3S,4R)-1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93150761
(3S,4S)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93154716
4-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 42830384
(3S,4S)-1-(cyclopropanecarbonyl)-N-(cyclopropylmethyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93154703
4-(2,5-dimethoxyphenyl)-1-(3-methylbutanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680732
1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N,N-diethylpyrrolidine-3-carboxamide
CID 42830397
N-butyl-1-(cyclopentanecarbonyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681986

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide (CID 93150748) is (3R,4S)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide is COc1ccc(OC)c([C@H]2CN(C(=O)C3CC3)C[C@@H]2C(=O)NCCC(C)C)c1.
What is the InChIKey of (3R,4S)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
The InChIKey is NTTMLSDLBHCZPW-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-14(2)9-10-23-21(25)19-13-24(22(26)15-5-6-15)12-18(19)17-11-16(27-3)7-8-20(17)28-4/h7-8,11,14-15,18-19H,5-6,9-10,12-13H2,1-4H3,(H,23,25)/t18-,19+/m1/s1.
What are the key properties of (3R,4S)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
(3R,4S)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide has a molecular weight of 388.51 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93150748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).