tert-butyl N-[1-[benzyl-(2-chloroacetyl)amino]propan-2-yl]carbamate

C17H25ClN2O3 — CID 175047776

IUPACtert-butyl N-[1-[benzyl-(2-chloroacetyl)amino]propan-2-yl]carbamate
SMILESCC(CN(Cc1ccccc1)C(=O)CCl)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25ClN2O3/c1-13(19-16(22)23-17(2,3)4)11-20(15(21)10-18)12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,19,22)
InChIKeyBIBXODFPZJPMAR-UHFFFAOYSA-N
MW340.85 g/mol
LogP3.17
Rot. Bonds6

About tert-butyl N-[1-[benzyl-(2-chloroacetyl)amino]propan-2-yl]carbamate

tert-butyl N-[1-[benzyl-(2-chloroacetyl)amino]propan-2-yl]carbamate (PubChem CID 175047776) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is tert-butyl N-[1-[benzyl-(2-chloroacetyl)amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[benzyl-(2-chloroacetyl)amino]propan-2-yl]carbamate
PubChem CID175047776
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Nametert-butyl N-[1-[benzyl-(2-chloroacetyl)amino]propan-2-yl]carbamate
SMILESCC(CN(Cc1ccccc1)C(=O)CCl)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25ClN2O3/c1-13(19-16(22)23-17(2,3)4)11-20(15(21)10-18)12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,19,22)
InChIKeyBIBXODFPZJPMAR-UHFFFAOYSA-N
XLogP3.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
4-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]but-2-enoic acid
CID 175285026
tert-butyl N-[(2S)-1-[benzyl-[3-[benzyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10628201
tert-butyl N-[(2R,3S)-2-[benzyl(hydroxy)amino]-4-methylpentan-3-yl]carbamate
CID 130869227
methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 59710144
tert-butyl N-[1-[benzyl(trimethylsilylmethyl)amino]-1-oxopropan-2-yl]carbamate
CID 174058064
tert-butyl N-[(2R,3R)-3-[benzyl(hydroxy)amino]-1-hydroxybutan-2-yl]carbamate
CID 130848205
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
tert-butyl N-[(2S)-1-[benzenesulfonyl(methyl)amino]propan-2-yl]carbamate
CID 110315307
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(phenylmethoxycarbonylamino)propyl]amino]acetate
CID 22727258
tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate
CID 108864351

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[benzyl-(2-chloroacetyl)amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[benzyl-(2-chloroacetyl)amino]propan-2-yl]carbamate (CID 175047776) is tert-butyl N-[1-[benzyl-(2-chloroacetyl)amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[benzyl-(2-chloroacetyl)amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[benzyl-(2-chloroacetyl)amino]propan-2-yl]carbamate is CC(CN(Cc1ccccc1)C(=O)CCl)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[benzyl-(2-chloroacetyl)amino]propan-2-yl]carbamate?
The InChIKey is BIBXODFPZJPMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3/c1-13(19-16(22)23-17(2,3)4)11-20(15(21)10-18)12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl N-[1-[benzyl-(2-chloroacetyl)amino]propan-2-yl]carbamate?
tert-butyl N-[1-[benzyl-(2-chloroacetyl)amino]propan-2-yl]carbamate has a molecular weight of 340.85 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[benzyl-(2-chloroacetyl)amino]propan-2-yl]carbamate is sourced from PubChem (CID 175047776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).