tert-butyl N-[3-amino-4-(3-chlorophenyl)-4-hydroxybutyl]carbamate

C15H23ClN2O3 — CID 83924561

IUPACtert-butyl N-[3-amino-4-(3-chlorophenyl)-4-hydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(N)C(O)c1cccc(Cl)c1
InChIInChI=1S/C15H23ClN2O3/c1-15(2,3)21-14(20)18-8-7-12(17)13(19)10-5-4-6-11(16)9-10/h4-6,9,12-13,19H,7-8,17H2,1-3H3,(H,18,20)
InChIKeyBBEUZVKKAKZTDN-UHFFFAOYSA-N
MW314.81 g/mol
LogP2.62
Rot. Bonds5

About tert-butyl N-[3-amino-4-(3-chlorophenyl)-4-hydroxybutyl]carbamate

tert-butyl N-[3-amino-4-(3-chlorophenyl)-4-hydroxybutyl]carbamate (PubChem CID 83924561) has the molecular formula C15H23ClN2O3 and a molecular weight of 314.81 g/mol. Its IUPAC name is tert-butyl N-[3-amino-4-(3-chlorophenyl)-4-hydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-amino-4-(3-chlorophenyl)-4-hydroxybutyl]carbamate
PubChem CID83924561
Molecular FormulaC15H23ClN2O3
Molecular Weight314.81 g/mol
Exact Mass314.14
IUPAC Nametert-butyl N-[3-amino-4-(3-chlorophenyl)-4-hydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(N)C(O)c1cccc(Cl)c1
InChIInChI=1S/C15H23ClN2O3/c1-15(2,3)21-14(20)18-8-7-12(17)13(19)10-5-4-6-11(16)9-10/h4-6,9,12-13,19H,7-8,17H2,1-3H3,(H,18,20)
InChIKeyBBEUZVKKAKZTDN-UHFFFAOYSA-N
XLogP2.62
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-amino-4-hydroxy-4-(3-hydroxyphenyl)butyl]carbamate
CID 83930271
tert-butyl N-(3-amino-4-hydroxy-4-thiophen-3-ylbutyl)carbamate
CID 83927676
methyl 3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 146289126
tert-butyl N-[2-[1-(3-chlorophenyl)ethyl-ethylamino]ethyl]carbamate
CID 169245468
tert-butyl N-[3-amino-4-(2,5-difluorophenyl)-4-hydroxybutyl]carbamate
CID 83936067
methyl 2-(3,5-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 146446095
tert-butyl N-[3-amino-1-(3-chlorophenyl)propyl]carbamate
CID 146479429
tert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate
CID 89490745
(2S,3S)-3-(3-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7176486
3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 146289120
tert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884764
tert-butyl N-[3-amino-4-(2,4-dimethylphenyl)-4-hydroxybutyl]carbamate
CID 83928007

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-amino-4-(3-chlorophenyl)-4-hydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[3-amino-4-(3-chlorophenyl)-4-hydroxybutyl]carbamate (CID 83924561) is tert-butyl N-[3-amino-4-(3-chlorophenyl)-4-hydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-amino-4-(3-chlorophenyl)-4-hydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-amino-4-(3-chlorophenyl)-4-hydroxybutyl]carbamate is CC(C)(C)OC(=O)NCCC(N)C(O)c1cccc(Cl)c1.
What is the InChIKey of tert-butyl N-[3-amino-4-(3-chlorophenyl)-4-hydroxybutyl]carbamate?
The InChIKey is BBEUZVKKAKZTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O3/c1-15(2,3)21-14(20)18-8-7-12(17)13(19)10-5-4-6-11(16)9-10/h4-6,9,12-13,19H,7-8,17H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[3-amino-4-(3-chlorophenyl)-4-hydroxybutyl]carbamate?
tert-butyl N-[3-amino-4-(3-chlorophenyl)-4-hydroxybutyl]carbamate has a molecular weight of 314.81 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-amino-4-(3-chlorophenyl)-4-hydroxybutyl]carbamate is sourced from PubChem (CID 83924561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).