N-[6-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-oxohexyl]acetamide

C18H27N3O2 — CID 120750320

IUPACN-[6-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-oxohexyl]acetamide
SMILESCC(=O)NCCCCCC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C18H27N3O2/c1-14(22)20-11-7-3-6-10-18(23)21-12-16(17(19)13-21)15-8-4-2-5-9-15/h2,4-5,8-9,16-17H,3,6-7,10-13,19H2,1H3,(H,20,22)/t16-,17+/m0/s1
InChIKeyICCFMDHBJFEXTB-DLBZAZTESA-N
MW317.43 g/mol
LogP1.64
Rot. Bonds7

About N-[6-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-oxohexyl]acetamide

N-[6-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-oxohexyl]acetamide (PubChem CID 120750320) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is N-[6-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-oxohexyl]acetamide.

Molecular Properties

Compound NameN-[6-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-oxohexyl]acetamide
PubChem CID120750320
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC NameN-[6-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-oxohexyl]acetamide
SMILESCC(=O)NCCCCCC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C18H27N3O2/c1-14(22)20-11-7-3-6-10-18(23)21-12-16(17(19)13-21)15-8-4-2-5-9-15/h2,4-5,8-9,16-17H,3,6-7,10-13,19H2,1H3,(H,20,22)/t16-,17+/m0/s1
InChIKeyICCFMDHBJFEXTB-DLBZAZTESA-N
XLogP1.64
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-5-oxo-N-propylpentanamide
CID 120747868
N-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide;hydrochloride
CID 120746354
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide;hydrochloride
CID 120748609
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide;hydrochloride
CID 120748435
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 120744936
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide;hydrochloride
CID 120747837
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione;hydrochloride
CID 120748137
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butan-1-one
CID 120746097
4-(3-acetylphenoxy)-1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]butan-1-one
CID 120748950

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-oxohexyl]acetamide?
The IUPAC name of N-[6-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-oxohexyl]acetamide (CID 120750320) is N-[6-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-oxohexyl]acetamide.
What is the SMILES notation for N-[6-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-oxohexyl]acetamide?
The canonical SMILES for N-[6-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-oxohexyl]acetamide is CC(=O)NCCCCCC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.
What is the InChIKey of N-[6-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-oxohexyl]acetamide?
The InChIKey is ICCFMDHBJFEXTB-DLBZAZTESA-N. The full InChI is InChI=1S/C18H27N3O2/c1-14(22)20-11-7-3-6-10-18(23)21-12-16(17(19)13-21)15-8-4-2-5-9-15/h2,4-5,8-9,16-17H,3,6-7,10-13,19H2,1H3,(H,20,22)/t16-,17+/m0/s1.
What are the key properties of N-[6-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-oxohexyl]acetamide?
N-[6-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-oxohexyl]acetamide has a molecular weight of 317.43 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-oxohexyl]acetamide is sourced from PubChem (CID 120750320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).