1-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-phenylurea;hydrochloride

C21H27ClN4O2 — CID 120747225

IUPAC1-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-phenylurea;hydrochloride
SMILESCC(C)(NC(=O)Nc1ccccc1)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C21H26N4O2.ClH/c1-21(2,24-20(27)23-16-11-7-4-8-12-16)19(26)25-13-17(18(22)14-25)15-9-5-3-6-10-15;/h3-12,17-18H,13-14,22H2,1-2H3,(H2,23,24,27);1H/t17-,18+;/m0./s1
InChIKeyVOZVAFHSOFULAB-CJRXIRLBSA-N
MW402.93 g/mol
LogP2.96
Rot. Bonds4

About 1-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-phenylurea;hydrochloride

1-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-phenylurea;hydrochloride (PubChem CID 120747225) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 1-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-phenylurea;hydrochloride.

Molecular Properties

Compound Name1-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-phenylurea;hydrochloride
PubChem CID120747225
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name1-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-phenylurea;hydrochloride
SMILESCC(C)(NC(=O)Nc1ccccc1)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C21H26N4O2.ClH/c1-21(2,24-20(27)23-16-11-7-4-8-12-16)19(26)25-13-17(18(22)14-25)15-9-5-3-6-10-15;/h3-12,17-18H,13-14,22H2,1-2H3,(H2,23,24,27);1H/t17-,18+;/m0./s1
InChIKeyVOZVAFHSOFULAB-CJRXIRLBSA-N
XLogP2.96
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 120746591
1-[2-methyl-2-(phenylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid
CID 119349399
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride
CID 120746328
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one
CID 120746779
N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]methanesulfonamide;hydrochloride
CID 120743413
1-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-3-phenylurea;hydrochloride
CID 120742180
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 120746721
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]-3,3-dimethylpentan-1-one
CID 120749498
N-[4-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide;hydrochloride
CID 120749079
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
CID 120750026
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride
CID 120749321

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-phenylurea;hydrochloride?
The IUPAC name of 1-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-phenylurea;hydrochloride (CID 120747225) is 1-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-phenylurea;hydrochloride.
What is the SMILES notation for 1-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-phenylurea;hydrochloride?
The canonical SMILES for 1-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-phenylurea;hydrochloride is CC(C)(NC(=O)Nc1ccccc1)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of 1-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-phenylurea;hydrochloride?
The InChIKey is VOZVAFHSOFULAB-CJRXIRLBSA-N. The full InChI is InChI=1S/C21H26N4O2.ClH/c1-21(2,24-20(27)23-16-11-7-4-8-12-16)19(26)25-13-17(18(22)14-25)15-9-5-3-6-10-15;/h3-12,17-18H,13-14,22H2,1-2H3,(H2,23,24,27);1H/t17-,18+;/m0./s1.
What are the key properties of 1-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-phenylurea;hydrochloride?
1-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-phenylurea;hydrochloride has a molecular weight of 402.93 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-phenylurea;hydrochloride is sourced from PubChem (CID 120747225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).