N-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide;hydrochloride

C18H26ClN3O2 — CID 120746354

IUPACN-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)CCCNC(=O)C2CC2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H25N3O2.ClH/c19-16-12-21(11-15(16)13-5-2-1-3-6-13)17(22)7-4-10-20-18(23)14-8-9-14;/h1-3,5-6,14-16H,4,7-12,19H2,(H,20,23);1H/t15-,16+;/m0./s1
InChIKeyRSLPKZBYVVCDFS-IDVLALEDSA-N
MW351.88 g/mol
LogP1.67
Rot. Bonds6

About N-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide;hydrochloride

N-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide;hydrochloride (PubChem CID 120746354) has the molecular formula C18H26ClN3O2 and a molecular weight of 351.88 g/mol. Its IUPAC name is N-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide;hydrochloride
PubChem CID120746354
Molecular FormulaC18H26ClN3O2
Molecular Weight351.88 g/mol
Exact Mass351.17
IUPAC NameN-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)CCCNC(=O)C2CC2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H25N3O2.ClH/c19-16-12-21(11-15(16)13-5-2-1-3-6-13)17(22)7-4-10-20-18(23)14-8-9-14;/h1-3,5-6,14-16H,4,7-12,19H2,(H,20,23);1H/t15-,16+;/m0./s1
InChIKeyRSLPKZBYVVCDFS-IDVLALEDSA-N
XLogP1.67
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 51.67
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

N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide;hydrochloride
CID 120747837
N-[6-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-oxohexyl]acetamide
CID 120750320
5-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-5-oxo-N-propylpentanamide
CID 120747868
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-phenylpropan-1-one;hydrochloride
CID 120749289
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2-phenylethoxy)butan-1-one;hydrochloride
CID 120748525
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide;hydrochloride
CID 120748435
N-[4-oxo-4-[(4S)-4-phenylazepan-1-yl]butyl]cyclopropanecarboxamide
CID 95174990
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-methoxypropan-1-one
CID 120749124
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one;hydrochloride
CID 120749657
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-butoxyethanone
CID 120748544

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide;hydrochloride?
The IUPAC name of N-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide;hydrochloride (CID 120746354) is N-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide;hydrochloride.
What is the SMILES notation for N-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide;hydrochloride?
The canonical SMILES for N-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide;hydrochloride is Cl.N[C@@H]1CN(C(=O)CCCNC(=O)C2CC2)C[C@H]1c1ccccc1.
What is the InChIKey of N-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide;hydrochloride?
The InChIKey is RSLPKZBYVVCDFS-IDVLALEDSA-N. The full InChI is InChI=1S/C18H25N3O2.ClH/c19-16-12-21(11-15(16)13-5-2-1-3-6-13)17(22)7-4-10-20-18(23)14-8-9-14;/h1-3,5-6,14-16H,4,7-12,19H2,(H,20,23);1H/t15-,16+;/m0./s1.
What are the key properties of N-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide;hydrochloride?
N-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide;hydrochloride has a molecular weight of 351.88 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide;hydrochloride is sourced from PubChem (CID 120746354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).