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

C15H25N3O4 — CID 171884504

IUPACtert-butyl N-[4-(2,3-diaminophenyl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cccc(N)c1N
InChIInChI=1S/C15H25N3O4/c1-15(2,3)22-14(21)18-8-7-11(19)13(20)9-5-4-6-10(16)12(9)17/h4-6,11,13,19-20H,7-8,16-17H2,1-3H3,(H,18,21)
InChIKeyHGWVLHWSCTYLFW-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.16
Rot. Bonds5

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

tert-butyl N-[4-(2,3-diaminophenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171884504) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is tert-butyl N-[4-(2,3-diaminophenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,3-diaminophenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171884504
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Nametert-butyl N-[4-(2,3-diaminophenyl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cccc(N)c1N
InChIInChI=1S/C15H25N3O4/c1-15(2,3)22-14(21)18-8-7-11(19)13(20)9-5-4-6-10(16)12(9)17/h4-6,11,13,19-20H,7-8,16-17H2,1-3H3,(H,18,21)
InChIKeyHGWVLHWSCTYLFW-UHFFFAOYSA-N
XLogP1.16
TPSA130.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(5-amino-2-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884532
tert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884542
tert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884916
tert-butyl N-[4-(1-benzothiophen-7-yl)-3,4-dihydroxybutyl]carbamate
CID 171884984
tert-butyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884753
2-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-fluorobenzoic acid
CID 171885506
tert-butyl N-[4-(4-amino-2-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884824
tert-butyl N-[3,4-dihydroxy-4-(1-oxo-2,3-dihydroisoindol-4-yl)butyl]carbamate
CID 171885078
2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid
CID 171885502
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
tert-butyl N-[4-(6-aminopyridazin-3-yl)-3,4-dihydroxybutyl]carbamate
CID 171884358

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,3-diaminophenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,3-diaminophenyl)-3,4-dihydroxybutyl]carbamate (CID 171884504) is tert-butyl N-[4-(2,3-diaminophenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,3-diaminophenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,3-diaminophenyl)-3,4-dihydroxybutyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1cccc(N)c1N.
What is the InChIKey of tert-butyl N-[4-(2,3-diaminophenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is HGWVLHWSCTYLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-15(2,3)22-14(21)18-8-7-11(19)13(20)9-5-4-6-10(16)12(9)17/h4-6,11,13,19-20H,7-8,16-17H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[4-(2,3-diaminophenyl)-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[4-(2,3-diaminophenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 311.38 g/mol, XLogP of 1.16, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,3-diaminophenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171884504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).