tert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate

C15H23ClN2O4 — CID 171884542

IUPACtert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1ccc(Cl)cc1N
InChIInChI=1S/C15H23ClN2O4/c1-15(2,3)22-14(21)18-7-6-12(19)13(20)10-5-4-9(16)8-11(10)17/h4-5,8,12-13,19-20H,6-7,17H2,1-3H3,(H,18,21)
InChIKeyHFOIGQMPEMBSEI-UHFFFAOYSA-N
MW330.81 g/mol
LogP2.23
Rot. Bonds5

About tert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate

tert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171884542) has the molecular formula C15H23ClN2O4 and a molecular weight of 330.81 g/mol. Its IUPAC name is tert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171884542
Molecular FormulaC15H23ClN2O4
Molecular Weight330.81 g/mol
Exact Mass330.13
IUPAC Nametert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1ccc(Cl)cc1N
InChIInChI=1S/C15H23ClN2O4/c1-15(2,3)22-14(21)18-7-6-12(19)13(20)10-5-4-9(16)8-11(10)17/h4-5,8,12-13,19-20H,6-7,17H2,1-3H3,(H,18,21)
InChIKeyHFOIGQMPEMBSEI-UHFFFAOYSA-N
XLogP2.23
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(2-bromo-5-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885919
tert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884916
tert-butyl N-[4-(5-amino-2-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884532
tert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884375
2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid
CID 171885502
tert-butyl N-[4-(2,3-diaminophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884504
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886334
2-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-fluorobenzoic acid
CID 171885506
tert-butyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885987
tert-butyl N-[4-(4-amino-2-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884824
tert-butyl N-[4-(2-chlorothiophen-3-yl)-3,4-dihydroxybutyl]carbamate
CID 171884237
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate
CID 171884463

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate (CID 171884542) is tert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1ccc(Cl)cc1N.
What is the InChIKey of tert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is HFOIGQMPEMBSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O4/c1-15(2,3)22-14(21)18-7-6-12(19)13(20)10-5-4-9(16)8-11(10)17/h4-5,8,12-13,19-20H,6-7,17H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 330.81 g/mol, XLogP of 2.23, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171884542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).