1-benzyl-1-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea

C19H26N4O2 — CID 66776294

IUPAC1-benzyl-1-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
SMILESCC(C)(C)[C@@H](C(=O)N1CCC[C@H]1C#N)N(Cc1ccccc1)C(N)=O
InChIInChI=1S/C19H26N4O2/c1-19(2,3)16(17(24)22-11-7-10-15(22)12-20)23(18(21)25)13-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-11,13H2,1-3H3,(H2,21,25)/t15-,16+/m0/s1
InChIKeyWBAWHYXRDFQFEG-JKSUJKDBSA-N
MW342.44 g/mol
LogP2.50
Rot. Bonds4

About 1-benzyl-1-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea

1-benzyl-1-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea (PubChem CID 66776294) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-benzyl-1-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-benzyl-1-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
PubChem CID66776294
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name1-benzyl-1-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
SMILESCC(C)(C)[C@@H](C(=O)N1CCC[C@H]1C#N)N(Cc1ccccc1)C(N)=O
InChIInChI=1S/C19H26N4O2/c1-19(2,3)16(17(24)22-11-7-10-15(22)12-20)23(18(21)25)13-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-11,13H2,1-3H3,(H2,21,25)/t15-,16+/m0/s1
InChIKeyWBAWHYXRDFQFEG-JKSUJKDBSA-N
XLogP2.50
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile
CID 150739989
benzyl (2S)-2-cyanopiperidine-1-carboxylate
CID 27281979
1-[2-[methyl(2-phenylethyl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 22563410
N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methyl-4-phenylbutanamide
CID 155534376
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
1-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186053
(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 72697063
N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 57340460
tert-butyl N-[(3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-5-phenylpentan-3-yl]carbamate
CID 91330375
1-[2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]pyrrolidine-2-carbonitrile
CID 18446075
(2S)-1-[2-amino-4-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 11236898
(3S)-4-[(2S)-2-cyanopyrrolidin-1-yl]-3-(methylamino)-4-oxobutanamide
CID 71160017

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
The IUPAC name of 1-benzyl-1-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea (CID 66776294) is 1-benzyl-1-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-benzyl-1-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-benzyl-1-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea is CC(C)(C)[C@@H](C(=O)N1CCC[C@H]1C#N)N(Cc1ccccc1)C(N)=O.
What is the InChIKey of 1-benzyl-1-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
The InChIKey is WBAWHYXRDFQFEG-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-19(2,3)16(17(24)22-11-7-10-15(22)12-20)23(18(21)25)13-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-11,13H2,1-3H3,(H2,21,25)/t15-,16+/m0/s1.
What are the key properties of 1-benzyl-1-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
1-benzyl-1-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea has a molecular weight of 342.44 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 66776294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).