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

C16H24ClNO4 — CID 171884375

IUPACtert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCc1ccc(C(O)C(O)CCNC(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C16H24ClNO4/c1-10-5-6-11(12(17)9-10)14(20)13(19)7-8-18-15(21)22-16(2,3)4/h5-6,9,13-14,19-20H,7-8H2,1-4H3,(H,18,21)
InChIKeyOVCHUMXVRSTYTI-UHFFFAOYSA-N
MW329.82 g/mol
LogP2.96
Rot. Bonds5

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

tert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171884375) has the molecular formula C16H24ClNO4 and a molecular weight of 329.82 g/mol. Its IUPAC name is tert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171884375
Molecular FormulaC16H24ClNO4
Molecular Weight329.82 g/mol
Exact Mass329.14
IUPAC Nametert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCc1ccc(C(O)C(O)CCNC(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C16H24ClNO4/c1-10-5-6-11(12(17)9-10)14(20)13(19)7-8-18-15(21)22-16(2,3)4/h5-6,9,13-14,19-20H,7-8H2,1-4H3,(H,18,21)
InChIKeyOVCHUMXVRSTYTI-UHFFFAOYSA-N
XLogP2.96
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.82
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885987
tert-butyl N-[4-(2-cyano-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884905
tert-butyl N-[4-(5-amino-2-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884532
tert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884916
tert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884542
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate
CID 171884463
tert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884554
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
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-[3-amino-4-(2,4-dimethylphenyl)-4-hydroxybutyl]carbamate
CID 83928007

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate (CID 171884375) is tert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate is Cc1ccc(C(O)C(O)CCNC(=O)OC(C)(C)C)c(Cl)c1.
What is the InChIKey of tert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is OVCHUMXVRSTYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO4/c1-10-5-6-11(12(17)9-10)14(20)13(19)7-8-18-15(21)22-16(2,3)4/h5-6,9,13-14,19-20H,7-8H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 329.82 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171884375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).