(3S,4S)-1-[4-methoxy-2-(3-methylbutoxy)benzoyl]-4-methylpyrrolidine-3-carboxamide

C19H28N2O4 — CID 128988778

IUPAC(3S,4S)-1-[4-methoxy-2-(3-methylbutoxy)benzoyl]-4-methylpyrrolidine-3-carboxamide
SMILESCOc1ccc(C(=O)N2C[C@@H](C)[C@H](C(N)=O)C2)c(OCCC(C)C)c1
InChIInChI=1S/C19H28N2O4/c1-12(2)7-8-25-17-9-14(24-4)5-6-15(17)19(23)21-10-13(3)16(11-21)18(20)22/h5-6,9,12-13,16H,7-8,10-11H2,1-4H3,(H2,20,22)/t13-,16-/m1/s1
InChIKeySFPNOLMGZQGPJF-CZUORRHYSA-N
MW348.44 g/mol
LogP2.31
Rot. Bonds7

About (3S,4S)-1-[4-methoxy-2-(3-methylbutoxy)benzoyl]-4-methylpyrrolidine-3-carboxamide

(3S,4S)-1-[4-methoxy-2-(3-methylbutoxy)benzoyl]-4-methylpyrrolidine-3-carboxamide (PubChem CID 128988778) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (3S,4S)-1-[4-methoxy-2-(3-methylbutoxy)benzoyl]-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[4-methoxy-2-(3-methylbutoxy)benzoyl]-4-methylpyrrolidine-3-carboxamide
PubChem CID128988778
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(3S,4S)-1-[4-methoxy-2-(3-methylbutoxy)benzoyl]-4-methylpyrrolidine-3-carboxamide
SMILESCOc1ccc(C(=O)N2C[C@@H](C)[C@H](C(N)=O)C2)c(OCCC(C)C)c1
InChIInChI=1S/C19H28N2O4/c1-12(2)7-8-25-17-9-14(24-4)5-6-15(17)19(23)21-10-13(3)16(11-21)18(20)22/h5-6,9,12-13,16H,7-8,10-11H2,1-4H3,(H2,20,22)/t13-,16-/m1/s1
InChIKeySFPNOLMGZQGPJF-CZUORRHYSA-N
XLogP2.31
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[2-(cyclopropylmethoxy)-4-methoxybenzoyl]-4-methylpyrrolidine-3-carboxamide
CID 128988808
(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
(2,4-dimethoxyphenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 789243
[2-(2-aminoethoxy)-4-methoxyphenyl]-(azetidin-1-yl)methanone
CID 118773491
(3S,4S)-4-methyl-1-[2-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxamide
CID 128988770
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 114960668
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 115969440
[2-(2-aminoethoxy)-4-methoxyphenyl]-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]methanone
CID 126448401
(3S,4S)-4-methyl-1-[1-(2-methylpropyl)indole-4-carbonyl]pyrrolidine-3-carboxamide
CID 128988818
1-(bromomethyl)-4-methoxy-2-(3-methylbutoxy)benzene
CID 61269278
(2R)-2-amino-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 119300869

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-methoxy-2-(3-methylbutoxy)benzoyl]-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[4-methoxy-2-(3-methylbutoxy)benzoyl]-4-methylpyrrolidine-3-carboxamide (CID 128988778) is (3S,4S)-1-[4-methoxy-2-(3-methylbutoxy)benzoyl]-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[4-methoxy-2-(3-methylbutoxy)benzoyl]-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[4-methoxy-2-(3-methylbutoxy)benzoyl]-4-methylpyrrolidine-3-carboxamide is COc1ccc(C(=O)N2C[C@@H](C)[C@H](C(N)=O)C2)c(OCCC(C)C)c1.
What is the InChIKey of (3S,4S)-1-[4-methoxy-2-(3-methylbutoxy)benzoyl]-4-methylpyrrolidine-3-carboxamide?
The InChIKey is SFPNOLMGZQGPJF-CZUORRHYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-12(2)7-8-25-17-9-14(24-4)5-6-15(17)19(23)21-10-13(3)16(11-21)18(20)22/h5-6,9,12-13,16H,7-8,10-11H2,1-4H3,(H2,20,22)/t13-,16-/m1/s1.
What are the key properties of (3S,4S)-1-[4-methoxy-2-(3-methylbutoxy)benzoyl]-4-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-[4-methoxy-2-(3-methylbutoxy)benzoyl]-4-methylpyrrolidine-3-carboxamide has a molecular weight of 348.44 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-methoxy-2-(3-methylbutoxy)benzoyl]-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 128988778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).