(2S,4S)-4-methoxy-1-[3-(3-methylbut-2-enoxy)benzoyl]pyrrolidine-2-carboxamide

C18H24N2O4 — CID 128983851

IUPAC(2S,4S)-4-methoxy-1-[3-(3-methylbut-2-enoxy)benzoyl]pyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(N)=O)N(C(=O)c2cccc(OCC=C(C)C)c2)C1
InChIInChI=1S/C18H24N2O4/c1-12(2)7-8-24-14-6-4-5-13(9-14)18(22)20-11-15(23-3)10-16(20)17(19)21/h4-7,9,15-16H,8,10-11H2,1-3H3,(H2,19,21)/t15-,16-/m0/s1
InChIKeyBIEXYNLOFHXPNP-HOTGVXAUSA-N
MW332.40 g/mol
LogP1.75
Rot. Bonds6

About (2S,4S)-4-methoxy-1-[3-(3-methylbut-2-enoxy)benzoyl]pyrrolidine-2-carboxamide

(2S,4S)-4-methoxy-1-[3-(3-methylbut-2-enoxy)benzoyl]pyrrolidine-2-carboxamide (PubChem CID 128983851) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (2S,4S)-4-methoxy-1-[3-(3-methylbut-2-enoxy)benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-methoxy-1-[3-(3-methylbut-2-enoxy)benzoyl]pyrrolidine-2-carboxamide
PubChem CID128983851
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(2S,4S)-4-methoxy-1-[3-(3-methylbut-2-enoxy)benzoyl]pyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(N)=O)N(C(=O)c2cccc(OCC=C(C)C)c2)C1
InChIInChI=1S/C18H24N2O4/c1-12(2)7-8-24-14-6-4-5-13(9-14)18(22)20-11-15(23-3)10-16(20)17(19)21/h4-7,9,15-16H,8,10-11H2,1-3H3,(H2,19,21)/t15-,16-/m0/s1
InChIKeyBIEXYNLOFHXPNP-HOTGVXAUSA-N
XLogP1.75
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 ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,4S)-4-methoxy-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 99984117
(2S,4S)-4-methoxy-1-(3-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxamide
CID 128984241
(2S,4S)-1-(4-fluoro-3-methoxybenzoyl)-4-methoxypyrrolidine-2-carboxamide
CID 128983612
4-methoxy-1-[3-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 120534458
(2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide
CID 128984131
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 128984749
[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 128985160
2-[4-[3-(3-methylbut-2-enoxy)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210824
2-[1-[3-(3-methylbut-2-enoxy)benzoyl]piperidin-4-yl]acetic acid
CID 119178622
(2S,4S)-1-(3-methylbenzoyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110199060
[(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[3-(3-methylbut-2-enoxy)phenyl]methanone
CID 124888350
N-methyl-3-(3-methylbut-2-enoxy)benzamide
CID 86992210

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-methoxy-1-[3-(3-methylbut-2-enoxy)benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-methoxy-1-[3-(3-methylbut-2-enoxy)benzoyl]pyrrolidine-2-carboxamide (CID 128983851) is (2S,4S)-4-methoxy-1-[3-(3-methylbut-2-enoxy)benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-methoxy-1-[3-(3-methylbut-2-enoxy)benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-methoxy-1-[3-(3-methylbut-2-enoxy)benzoyl]pyrrolidine-2-carboxamide is CO[C@H]1C[C@@H](C(N)=O)N(C(=O)c2cccc(OCC=C(C)C)c2)C1.
What is the InChIKey of (2S,4S)-4-methoxy-1-[3-(3-methylbut-2-enoxy)benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is BIEXYNLOFHXPNP-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-12(2)7-8-24-14-6-4-5-13(9-14)18(22)20-11-15(23-3)10-16(20)17(19)21/h4-7,9,15-16H,8,10-11H2,1-3H3,(H2,19,21)/t15-,16-/m0/s1.
What are the key properties of (2S,4S)-4-methoxy-1-[3-(3-methylbut-2-enoxy)benzoyl]pyrrolidine-2-carboxamide?
(2S,4S)-4-methoxy-1-[3-(3-methylbut-2-enoxy)benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 332.40 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-methoxy-1-[3-(3-methylbut-2-enoxy)benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 128983851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).