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

C20H30ClN3O2 — CID 120747837

IUPACN-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)CCNC(=O)C2CCCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H29N3O2.ClH/c21-18-14-23(13-17(18)15-7-3-1-4-8-15)19(24)11-12-22-20(25)16-9-5-2-6-10-16;/h1,3-4,7-8,16-18H,2,5-6,9-14,21H2,(H,22,25);1H/t17-,18+;/m0./s1
InChIKeyIIGHDJVHKVTDAX-CJRXIRLBSA-N
MW379.93 g/mol
LogP2.45
Rot. Bonds5

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

N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide;hydrochloride (PubChem CID 120747837) has the molecular formula C20H30ClN3O2 and a molecular weight of 379.93 g/mol. Its IUPAC name is N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide;hydrochloride
PubChem CID120747837
Molecular FormulaC20H30ClN3O2
Molecular Weight379.93 g/mol
Exact Mass379.20
IUPAC NameN-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)CCNC(=O)C2CCCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H29N3O2.ClH/c21-18-14-23(13-17(18)15-7-3-1-4-8-15)19(24)11-12-22-20(25)16-9-5-2-6-10-16;/h1,3-4,7-8,16-18H,2,5-6,9-14,21H2,(H,22,25);1H/t17-,18+;/m0./s1
InChIKeyIIGHDJVHKVTDAX-CJRXIRLBSA-N
XLogP2.45
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
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-phenylpropan-1-one;hydrochloride
CID 120749289
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclohexyloxyethanone;hydrochloride
CID 120747939
1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
CID 156604119
N-[6-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-oxohexyl]acetamide
CID 120750320
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123
N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexanecarboxamide
CID 120744624
5-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-5-oxo-N-propylpentanamide
CID 120747868
N-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2-phenylacetamide;hydrochloride
CID 120743189
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide;hydrochloride?
The IUPAC name of N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide;hydrochloride (CID 120747837) is N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide;hydrochloride.
What is the SMILES notation for N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide;hydrochloride?
The canonical SMILES for N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide;hydrochloride is Cl.N[C@@H]1CN(C(=O)CCNC(=O)C2CCCCC2)C[C@H]1c1ccccc1.
What is the InChIKey of N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide;hydrochloride?
The InChIKey is IIGHDJVHKVTDAX-CJRXIRLBSA-N. The full InChI is InChI=1S/C20H29N3O2.ClH/c21-18-14-23(13-17(18)15-7-3-1-4-8-15)19(24)11-12-22-20(25)16-9-5-2-6-10-16;/h1,3-4,7-8,16-18H,2,5-6,9-14,21H2,(H,22,25);1H/t17-,18+;/m0./s1.
What are the key properties of N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide;hydrochloride?
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide;hydrochloride has a molecular weight of 379.93 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide;hydrochloride is sourced from PubChem (CID 120747837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).