tert-butyl N-[4-amino-3-(2-chloroanilino)-4-oxobutyl]carbamate

C15H22ClN3O3 — CID 102730660

IUPACtert-butyl N-[4-amino-3-(2-chloroanilino)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(Nc1ccccc1Cl)C(N)=O
InChIInChI=1S/C15H22ClN3O3/c1-15(2,3)22-14(21)18-9-8-12(13(17)20)19-11-7-5-4-6-10(11)16/h4-7,12,19H,8-9H2,1-3H3,(H2,17,20)(H,18,21)
InChIKeyYBLKAGMWDSMOHK-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.52
Rot. Bonds6

About tert-butyl N-[4-amino-3-(2-chloroanilino)-4-oxobutyl]carbamate

tert-butyl N-[4-amino-3-(2-chloroanilino)-4-oxobutyl]carbamate (PubChem CID 102730660) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is tert-butyl N-[4-amino-3-(2-chloroanilino)-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-(2-chloroanilino)-4-oxobutyl]carbamate
PubChem CID102730660
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Nametert-butyl N-[4-amino-3-(2-chloroanilino)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(Nc1ccccc1Cl)C(N)=O
InChIInChI=1S/C15H22ClN3O3/c1-15(2,3)22-14(21)18-9-8-12(13(17)20)19-11-7-5-4-6-10(11)16/h4-7,12,19H,8-9H2,1-3H3,(H2,17,20)(H,18,21)
InChIKeyYBLKAGMWDSMOHK-UHFFFAOYSA-N
XLogP2.52
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[4-(2-chloroanilino)-4-oxobutyl]carbamate
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tert-butyl N-[(2R)-2-amino-2-(2-chlorophenyl)ethyl]carbamate
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tert-butyl N-[4-amino-3-(cyclopropylamino)-4-oxobutyl]carbamate
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tert-butyl N-[3-amino-2-(2-chlorophenyl)propyl]carbamate
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tert-butyl N-[[2-(2-chloroanilino)cyclopentyl]methyl]carbamate
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2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamoyl]benzoic acid
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(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
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(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-(2-chloroanilino)-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-(2-chloroanilino)-4-oxobutyl]carbamate (CID 102730660) is tert-butyl N-[4-amino-3-(2-chloroanilino)-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-(2-chloroanilino)-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-(2-chloroanilino)-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCC(Nc1ccccc1Cl)C(N)=O.
What is the InChIKey of tert-butyl N-[4-amino-3-(2-chloroanilino)-4-oxobutyl]carbamate?
The InChIKey is YBLKAGMWDSMOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O3/c1-15(2,3)22-14(21)18-9-8-12(13(17)20)19-11-7-5-4-6-10(11)16/h4-7,12,19H,8-9H2,1-3H3,(H2,17,20)(H,18,21).
What are the key properties of tert-butyl N-[4-amino-3-(2-chloroanilino)-4-oxobutyl]carbamate?
tert-butyl N-[4-amino-3-(2-chloroanilino)-4-oxobutyl]carbamate has a molecular weight of 327.81 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-3-(2-chloroanilino)-4-oxobutyl]carbamate is sourced from PubChem (CID 102730660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).