N-benzyl-N-[(2S)-1-oxo-1-(pyrrol-1-ylamino)propan-2-yl]carbamate

C15H16N3O3- — CID 22849591

IUPACN-benzyl-N-[(2S)-1-oxo-1-(pyrrol-1-ylamino)propan-2-yl]carbamate
SMILESC[C@@H](C(=O)Nn1cccc1)N(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C15H17N3O3/c1-12(14(19)16-17-9-5-6-10-17)18(15(20)21)11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,16,19)(H,20,21)/p-1/t12-/m0/s1
InChIKeyZPURAIIFOYDOSX-LBPRGKRZSA-M
MW286.31 g/mol
LogP0.79
Rot. Bonds5

About N-benzyl-N-[(2S)-1-oxo-1-(pyrrol-1-ylamino)propan-2-yl]carbamate

N-benzyl-N-[(2S)-1-oxo-1-(pyrrol-1-ylamino)propan-2-yl]carbamate (PubChem CID 22849591) has the molecular formula C15H16N3O3- and a molecular weight of 286.31 g/mol. Its IUPAC name is N-benzyl-N-[(2S)-1-oxo-1-(pyrrol-1-ylamino)propan-2-yl]carbamate.

Molecular Properties

Compound NameN-benzyl-N-[(2S)-1-oxo-1-(pyrrol-1-ylamino)propan-2-yl]carbamate
PubChem CID22849591
Molecular FormulaC15H16N3O3-
Molecular Weight286.31 g/mol
Exact Mass286.12
IUPAC NameN-benzyl-N-[(2S)-1-oxo-1-(pyrrol-1-ylamino)propan-2-yl]carbamate
SMILESC[C@@H](C(=O)Nn1cccc1)N(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C15H17N3O3/c1-12(14(19)16-17-9-5-6-10-17)18(15(20)21)11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,16,19)(H,20,21)/p-1/t12-/m0/s1
InChIKeyZPURAIIFOYDOSX-LBPRGKRZSA-M
XLogP0.79
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[(2R)-1-iodopropan-2-yl]carbamate
CID 132961576
(2R)-2-[benzyl-(2-phenylacetyl)amino]-N-propan-2-ylpropanamide
CID 100638766
N-benzyl-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132649959
2-[benzyl-(2-phenylacetyl)amino]-N-(2-hydroxyethyl)propanamide
CID 133148954
N-benzyl-2-[benzyl(propanoyl)amino]propanamide
CID 133148772
2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide
CID 132653824
(2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide
CID 100561434
N-benzyl-N-(1-hydroxy-3-methylpentan-2-yl)carbamate
CID 57368596
2-[benzyl-(2-phenylacetyl)amino]-N-(3-methylbutyl)propanamide
CID 133148978
2-[benzyl-(2-phenylacetyl)amino]-N-pentylpropanamide
CID 133148977
2-[benzyl-[2-(2-chlorophenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 132656010
2-[benzyl-(2-phenoxyacetyl)amino]-N-methylpropanamide
CID 132651116

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2S)-1-oxo-1-(pyrrol-1-ylamino)propan-2-yl]carbamate?
The IUPAC name of N-benzyl-N-[(2S)-1-oxo-1-(pyrrol-1-ylamino)propan-2-yl]carbamate (CID 22849591) is N-benzyl-N-[(2S)-1-oxo-1-(pyrrol-1-ylamino)propan-2-yl]carbamate.
What is the SMILES notation for N-benzyl-N-[(2S)-1-oxo-1-(pyrrol-1-ylamino)propan-2-yl]carbamate?
The canonical SMILES for N-benzyl-N-[(2S)-1-oxo-1-(pyrrol-1-ylamino)propan-2-yl]carbamate is C[C@@H](C(=O)Nn1cccc1)N(Cc1ccccc1)C(=O)[O-].
What is the InChIKey of N-benzyl-N-[(2S)-1-oxo-1-(pyrrol-1-ylamino)propan-2-yl]carbamate?
The InChIKey is ZPURAIIFOYDOSX-LBPRGKRZSA-M. The full InChI is InChI=1S/C15H17N3O3/c1-12(14(19)16-17-9-5-6-10-17)18(15(20)21)11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,16,19)(H,20,21)/p-1/t12-/m0/s1.
What are the key properties of N-benzyl-N-[(2S)-1-oxo-1-(pyrrol-1-ylamino)propan-2-yl]carbamate?
N-benzyl-N-[(2S)-1-oxo-1-(pyrrol-1-ylamino)propan-2-yl]carbamate has a molecular weight of 286.31 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2S)-1-oxo-1-(pyrrol-1-ylamino)propan-2-yl]carbamate is sourced from PubChem (CID 22849591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).