2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride

C18H28ClN3O — CID 120762004

IUPAC2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride
SMILESCl.N[C@@H]1CN(CC(=O)N2CCCCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H27N3O.ClH/c19-17-13-20(12-16(17)15-8-4-3-5-9-15)14-18(22)21-10-6-1-2-7-11-21;/h3-5,8-9,16-17H,1-2,6-7,10-14,19H2;1H/t16-,17+;/m0./s1
InChIKeyLNMDNHLCHNYSEZ-MCJVGQIASA-N
MW337.90 g/mol
LogP2.24
Rot. Bonds3

About 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride (PubChem CID 120762004) has the molecular formula C18H28ClN3O and a molecular weight of 337.90 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride
PubChem CID120762004
Molecular FormulaC18H28ClN3O
Molecular Weight337.90 g/mol
Exact Mass337.19
IUPAC Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride
SMILESCl.N[C@@H]1CN(CC(=O)N2CCCCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H27N3O.ClH/c19-17-13-20(12-16(17)15-8-4-3-5-9-15)14-18(22)21-10-6-1-2-7-11-21;/h3-5,8-9,16-17H,1-2,6-7,10-14,19H2;1H/t16-,17+;/m0./s1
InChIKeyLNMDNHLCHNYSEZ-MCJVGQIASA-N
XLogP2.24
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.90
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride
CID 120762054
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone
CID 120759847
1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
CID 156604119
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride
CID 120760654
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 120760678
N-[1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]piperidin-3-yl]acetamide
CID 120761183
4-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]piperazin-2-one
CID 120761451
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]acetyl]piperidine-3-carboxamide
CID 120758703
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-cyclooctylacetamide;hydrochloride
CID 120761330
2-[(3S,4R)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone
CID 133138089
1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone
CID 120759232
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-methyl-N-phenylacetamide
CID 120762003

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride (CID 120762004) is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride is Cl.N[C@@H]1CN(CC(=O)N2CCCCCC2)C[C@H]1c1ccccc1.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride?
The InChIKey is LNMDNHLCHNYSEZ-MCJVGQIASA-N. The full InChI is InChI=1S/C18H27N3O.ClH/c19-17-13-20(12-16(17)15-8-4-3-5-9-15)14-18(22)21-10-6-1-2-7-11-21;/h3-5,8-9,16-17H,1-2,6-7,10-14,19H2;1H/t16-,17+;/m0./s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride?
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride has a molecular weight of 337.90 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 120762004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).