tert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate

C15H22Cl2N2O4 — CID 171884916

IUPACtert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cc(Cl)c(N)cc1Cl
InChIInChI=1S/C15H22Cl2N2O4/c1-15(2,3)23-14(22)19-5-4-12(20)13(21)8-6-10(17)11(18)7-9(8)16/h6-7,12-13,20-21H,4-5,18H2,1-3H3,(H,19,22)
InChIKeyOGFXZVXHZMCUPB-UHFFFAOYSA-N
MW365.26 g/mol
LogP2.88
Rot. Bonds5

About tert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate

tert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171884916) has the molecular formula C15H22Cl2N2O4 and a molecular weight of 365.26 g/mol. Its IUPAC name is tert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171884916
Molecular FormulaC15H22Cl2N2O4
Molecular Weight365.26 g/mol
Exact Mass364.10
IUPAC Nametert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cc(Cl)c(N)cc1Cl
InChIInChI=1S/C15H22Cl2N2O4/c1-15(2,3)23-14(22)19-5-4-12(20)13(21)8-6-10(17)11(18)7-9(8)16/h6-7,12-13,20-21H,4-5,18H2,1-3H3,(H,19,22)
InChIKeyOGFXZVXHZMCUPB-UHFFFAOYSA-N
XLogP2.88
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 52.88
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-(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-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884375
tert-butyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885987
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
tert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884554
2-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-fluorobenzoic acid
CID 171885506
tert-butyl N-[4-(2-bromo-5-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885919
tert-butyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884316
tert-butyl N-[4-(2-chlorothiophen-3-yl)-3,4-dihydroxybutyl]carbamate
CID 171884237
tert-butyl N-[4-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884501

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate (CID 171884916) is tert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1cc(Cl)c(N)cc1Cl.
What is the InChIKey of tert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is OGFXZVXHZMCUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2N2O4/c1-15(2,3)23-14(22)19-5-4-12(20)13(21)8-6-10(17)11(18)7-9(8)16/h6-7,12-13,20-21H,4-5,18H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 365.26 g/mol, XLogP of 2.88, 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-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171884916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).