1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride

C20H30ClN3O2 — CID 120749109

IUPAC1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride
SMILESCC(C)C(=O)N1CCC(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)CC1.Cl
InChIInChI=1S/C20H29N3O2.ClH/c1-14(2)19(24)22-10-8-16(9-11-22)20(25)23-12-17(18(21)13-23)15-6-4-3-5-7-15;/h3-7,14,16-18H,8-13,21H2,1-2H3;1H/t17-,18+;/m0./s1
InChIKeyLDKBLYFQEFETGA-CJRXIRLBSA-N
MW379.93 g/mol
LogP2.26
Rot. Bonds3

About 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride

1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride (PubChem CID 120749109) has the molecular formula C20H30ClN3O2 and a molecular weight of 379.93 g/mol. Its IUPAC name is 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride
PubChem CID120749109
Molecular FormulaC20H30ClN3O2
Molecular Weight379.93 g/mol
Exact Mass379.20
IUPAC Name1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride
SMILESCC(C)C(=O)N1CCC(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)CC1.Cl
InChIInChI=1S/C20H29N3O2.ClH/c1-14(2)19(24)22-10-8-16(9-11-22)20(25)23-12-17(18(21)13-23)15-6-4-3-5-7-15;/h3-7,14,16-18H,8-13,21H2,1-2H3;1H/t17-,18+;/m0./s1
InChIKeyLDKBLYFQEFETGA-CJRXIRLBSA-N
XLogP2.26
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride with MolForge

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone
CID 120748068
[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
CID 72875520
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
CID 120750026
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 120746721
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone;dihydrochloride
CID 120742855
3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)piperidine-1-carboxamide;hydrochloride
CID 120746164
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one
CID 120760507
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride
CID 120747473
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
CID 120746309
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one;hydrochloride
CID 120746954
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-ethylpyrrolidin-2-one;hydrochloride
CID 120746956
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride
CID 120762054

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride?
The IUPAC name of 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride (CID 120749109) is 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride is CC(C)C(=O)N1CCC(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)CC1.Cl.
What is the InChIKey of 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride?
The InChIKey is LDKBLYFQEFETGA-CJRXIRLBSA-N. The full InChI is InChI=1S/C20H29N3O2.ClH/c1-14(2)19(24)22-10-8-16(9-11-22)20(25)23-12-17(18(21)13-23)15-6-4-3-5-7-15;/h3-7,14,16-18H,8-13,21H2,1-2H3;1H/t17-,18+;/m0./s1.
What are the key properties of 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride?
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride has a molecular weight of 379.93 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride is sourced from PubChem (CID 120749109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).