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

C14H20ClNO4 — CID 170831537

IUPACtert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO4/c1-14(2,3)20-13(19)16-8-11(17)12(18)9-4-6-10(15)7-5-9/h4-7,11-12,17-18H,8H2,1-3H3,(H,16,19)
InChIKeyZYDMNTYXMQSIEB-UHFFFAOYSA-N
MW301.77 g/mol
LogP2.26
Rot. Bonds4

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

tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170831537) has the molecular formula C14H20ClNO4 and a molecular weight of 301.77 g/mol. Its IUPAC name is tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170831537
Molecular FormulaC14H20ClNO4
Molecular Weight301.77 g/mol
Exact Mass301.11
IUPAC Nametert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO4/c1-14(2,3)20-13(19)16-8-11(17)12(18)9-4-6-10(15)7-5-9/h4-7,11-12,17-18H,8H2,1-3H3,(H,16,19)
InChIKeyZYDMNTYXMQSIEB-UHFFFAOYSA-N
XLogP2.26
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[4-(dimethylamino)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170832177
tert-butyl N-[2,3-dihydroxy-3-[4-(4-hydroxyphenyl)phenyl]propyl]carbamate
CID 170833086
tert-butyl N-[2,3-dihydroxy-3-(4-propan-2-yloxyphenyl)propyl]carbamate
CID 170832461
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
tert-butyl N-[3-(4-chloro-2,6-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833329
tert-butyl N-[2,3-dihydroxy-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]propyl]carbamate
CID 170832813
tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831658
N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829480
tert-butyl N-[3-[4-(cyanomethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170832168
3-[4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoic acid
CID 170832678
4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170832394
tert-butyl N-[2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propyl]carbamate
CID 170833378

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate (CID 170831537) is tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is ZYDMNTYXMQSIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4/c1-14(2,3)20-13(19)16-8-11(17)12(18)9-4-6-10(15)7-5-9/h4-7,11-12,17-18H,8H2,1-3H3,(H,16,19).
What are the key properties of tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 301.77 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170831537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).