(3S,4S)-1-[2-(cyclopropylmethoxy)-4-methoxybenzoyl]-4-methylpyrrolidine-3-carboxamide

C18H24N2O4 — CID 128988808

IUPAC(3S,4S)-1-[2-(cyclopropylmethoxy)-4-methoxybenzoyl]-4-methylpyrrolidine-3-carboxamide
SMILESCOc1ccc(C(=O)N2C[C@@H](C)[C@H](C(N)=O)C2)c(OCC2CC2)c1
InChIInChI=1S/C18H24N2O4/c1-11-8-20(9-15(11)17(19)21)18(22)14-6-5-13(23-2)7-16(14)24-10-12-3-4-12/h5-7,11-12,15H,3-4,8-10H2,1-2H3,(H2,19,21)/t11-,15-/m1/s1
InChIKeyXOPXGBHHYNPERO-IAQYHMDHSA-N
MW332.40 g/mol
LogP1.68
Rot. Bonds6

About (3S,4S)-1-[2-(cyclopropylmethoxy)-4-methoxybenzoyl]-4-methylpyrrolidine-3-carboxamide

(3S,4S)-1-[2-(cyclopropylmethoxy)-4-methoxybenzoyl]-4-methylpyrrolidine-3-carboxamide (PubChem CID 128988808) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3S,4S)-1-[2-(cyclopropylmethoxy)-4-methoxybenzoyl]-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[2-(cyclopropylmethoxy)-4-methoxybenzoyl]-4-methylpyrrolidine-3-carboxamide
PubChem CID128988808
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(3S,4S)-1-[2-(cyclopropylmethoxy)-4-methoxybenzoyl]-4-methylpyrrolidine-3-carboxamide
SMILESCOc1ccc(C(=O)N2C[C@@H](C)[C@H](C(N)=O)C2)c(OCC2CC2)c1
InChIInChI=1S/C18H24N2O4/c1-11-8-20(9-15(11)17(19)21)18(22)14-6-5-13(23-2)7-16(14)24-10-12-3-4-12/h5-7,11-12,15H,3-4,8-10H2,1-2H3,(H2,19,21)/t11-,15-/m1/s1
InChIKeyXOPXGBHHYNPERO-IAQYHMDHSA-N
XLogP1.68
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[4-methoxy-2-(3-methylbutoxy)benzoyl]-4-methylpyrrolidine-3-carboxamide
CID 128988778
(3S,4S)-1-(3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 122132864
[2-(2-aminoethoxy)-4-methoxyphenyl]-[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methanone
CID 118780575
(3S,4S)-1-[4-(cyclopropylmethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952218
(2,4-dimethoxyphenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 789243
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 62063554
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 114960668
(3aR,6aR)-5-(cyclopropylmethyl)-2-(2,4-dimethoxybenzoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 155876393
(3S,4S)-4-methyl-1-[2-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxamide
CID 128988770
(2,4-dimethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43403188
2-[[2-(cyclopropylmethoxy)-4-methoxybenzoyl]amino]hexanoic acid
CID 120689881
(3-aminoazetidin-1-yl)-(2,5-dimethoxyphenyl)methanone
CID 63755995

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(cyclopropylmethoxy)-4-methoxybenzoyl]-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[2-(cyclopropylmethoxy)-4-methoxybenzoyl]-4-methylpyrrolidine-3-carboxamide (CID 128988808) is (3S,4S)-1-[2-(cyclopropylmethoxy)-4-methoxybenzoyl]-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[2-(cyclopropylmethoxy)-4-methoxybenzoyl]-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[2-(cyclopropylmethoxy)-4-methoxybenzoyl]-4-methylpyrrolidine-3-carboxamide is COc1ccc(C(=O)N2C[C@@H](C)[C@H](C(N)=O)C2)c(OCC2CC2)c1.
What is the InChIKey of (3S,4S)-1-[2-(cyclopropylmethoxy)-4-methoxybenzoyl]-4-methylpyrrolidine-3-carboxamide?
The InChIKey is XOPXGBHHYNPERO-IAQYHMDHSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-11-8-20(9-15(11)17(19)21)18(22)14-6-5-13(23-2)7-16(14)24-10-12-3-4-12/h5-7,11-12,15H,3-4,8-10H2,1-2H3,(H2,19,21)/t11-,15-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(cyclopropylmethoxy)-4-methoxybenzoyl]-4-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-[2-(cyclopropylmethoxy)-4-methoxybenzoyl]-4-methylpyrrolidine-3-carboxamide has a molecular weight of 332.40 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(cyclopropylmethoxy)-4-methoxybenzoyl]-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 128988808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).