1-[2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one

C19H27N3O3 — CID 72866406

IUPAC1-[2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one
SMILESCOc1ccc([C@H]2CN(C(=O)CN3CCCCCC3=O)C[C@@H]2N)cc1
InChIInChI=1S/C19H27N3O3/c1-25-15-8-6-14(7-9-15)16-11-22(12-17(16)20)19(24)13-21-10-4-2-3-5-18(21)23/h6-9,16-17H,2-5,10-13,20H2,1H3/t16-,17+/m1/s1
InChIKeyOCZPZSFGHFHGDG-SJORKVTESA-N
MW345.44 g/mol
LogP1.35
Rot. Bonds4

About 1-[2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one

1-[2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one (PubChem CID 72866406) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one
PubChem CID72866406
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name1-[2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one
SMILESCOc1ccc([C@H]2CN(C(=O)CN3CCCCCC3=O)C[C@@H]2N)cc1
InChIInChI=1S/C19H27N3O3/c1-25-15-8-6-14(7-9-15)16-11-22(12-17(16)20)19(24)13-21-10-4-2-3-5-18(21)23/h6-9,16-17H,2-5,10-13,20H2,1H3/t16-,17+/m1/s1
InChIKeyOCZPZSFGHFHGDG-SJORKVTESA-N
XLogP1.35
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(3S,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 125144801
4-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760387
1-[3-[(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 133120095
1-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 33365745
1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-methylindol-1-yl)ethanone
CID 155970786
1-[2-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]azepan-2-one;acetic acid
CID 171708076
1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
CID 156604119
2-(4-methoxyphenyl)-1-[3-(4-methylphenyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 46062679
methyl 1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylate
CID 112733697
1-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]pyrrolidin-2-one
CID 106671974
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78865696
1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethanone
CID 133125197

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one?
The IUPAC name of 1-[2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one (CID 72866406) is 1-[2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one?
The canonical SMILES for 1-[2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one is COc1ccc([C@H]2CN(C(=O)CN3CCCCCC3=O)C[C@@H]2N)cc1.
What is the InChIKey of 1-[2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one?
The InChIKey is OCZPZSFGHFHGDG-SJORKVTESA-N. The full InChI is InChI=1S/C19H27N3O3/c1-25-15-8-6-14(7-9-15)16-11-22(12-17(16)20)19(24)13-21-10-4-2-3-5-18(21)23/h6-9,16-17H,2-5,10-13,20H2,1H3/t16-,17+/m1/s1.
What are the key properties of 1-[2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one?
1-[2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one has a molecular weight of 345.44 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one is sourced from PubChem (CID 72866406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).