tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate

C14H20ClFN2O4 — CID 170832186

IUPACtert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cc(Cl)cc(F)c1N
InChIInChI=1S/C14H20ClFN2O4/c1-14(2,3)22-13(21)18-6-10(19)12(20)8-4-7(15)5-9(16)11(8)17/h4-5,10,12,19-20H,6,17H2,1-3H3,(H,18,21)
InChIKeyHMBYVLZFSUWPOL-UHFFFAOYSA-N
MW334.78 g/mol
LogP1.98
Rot. Bonds4

About tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170832186) has the molecular formula C14H20ClFN2O4 and a molecular weight of 334.78 g/mol. Its IUPAC name is tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170832186
Molecular FormulaC14H20ClFN2O4
Molecular Weight334.78 g/mol
Exact Mass334.11
IUPAC Nametert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cc(Cl)cc(F)c1N
InChIInChI=1S/C14H20ClFN2O4/c1-14(2,3)22-13(21)18-6-10(19)12(20)8-4-7(15)5-9(16)11(8)17/h4-5,10,12,19-20H,6,17H2,1-3H3,(H,18,21)
InChIKeyHMBYVLZFSUWPOL-UHFFFAOYSA-N
XLogP1.98
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-(4-chloro-2,6-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833329
tert-butyl N-[3-(4-amino-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832195
4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170832394
tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831686
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832087
2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid
CID 171885502
2-[3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorophenyl]acetic acid
CID 170832654
tert-butyl N-[3-(2-fluoro-3-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831727
tert-butyl N-[3-(4-amino-2-chloro-3-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832134
tert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate
CID 170831934
tert-butyl N-[3-(5-chloro-2-methoxy-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170832220

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate (CID 170832186) is tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1cc(Cl)cc(F)c1N.
What is the InChIKey of tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is HMBYVLZFSUWPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O4/c1-14(2,3)22-13(21)18-6-10(19)12(20)8-4-7(15)5-9(16)11(8)17/h4-5,10,12,19-20H,6,17H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 334.78 g/mol, XLogP of 1.98, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170832186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).