tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate

C15H22ClNO3 — CID 7146645

IUPACtert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CCl
InChIInChI=1S/C15H22ClNO3/c1-15(2,3)20-14(19)17-12(13(18)10-16)9-11-7-5-4-6-8-11/h4-8,12-13,18H,9-10H2,1-3H3,(H,17,19)/t12-,13+/m0/s1
InChIKeyGFGQSTIUFXHAJS-QWHCGFSZSA-N
MW299.80 g/mol
LogP2.72
Rot. Bonds5

About tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 7146645) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID7146645
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Nametert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CCl
InChIInChI=1S/C15H22ClNO3/c1-15(2,3)20-14(19)17-12(13(18)10-16)9-11-7-5-4-6-8-11/h4-8,12-13,18H,9-10H2,1-3H3,(H,17,19)/t12-,13+/m0/s1
InChIKeyGFGQSTIUFXHAJS-QWHCGFSZSA-N
XLogP2.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Di-Tert-Butyl {iminobis[(2s,3s)-3-Hydroxy-1-Phenylbutane-4,2-Diyl]}biscarbamate
CID 447617
Carbamic acid, N-((1R)-2-hydroxy-1-phenylethyl)-, 1,1-dimethylethyl ester
CID 7016461
tert-Butyl {(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl}carbamate
CID 9813904
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 2733675
tert-butyl N-((2R)-1-hydroxy-3-phenylpropan-2-yl)carbamate
CID 7019371
1,1-Dimethylethyl N-[(1R)-1-(hydroxymethyl)-2,2-diphenylethyl]carbamate
CID 20055630
[(2R)-3-methyl-1-phenylbutan-2-yl] N-[(2S)-1-hydroxyhexan-2-yl]carbamate
CID 23586136
Carbamic acid, (1-(hydroxymethyl)-2-phenylethyl)-, ethyl ester
CID 209004
tert-butyl N-(2-hydroxy-2-phenylethyl)carbamate
CID 9816137
tert-Butyl ((2S,3R)-3-hydroxy-4-((2-methylpropyl)amino)-1-phenylbutan-2-yl)carbamate
CID 9902339
(2S,3S)-(-)-3-tert-Butoxycarbonylamino-1,2-epoxy-4-phenylbutane
CID 9903372
Carbamic acid, N-((1R)-2-(1,1'-biphenyl)-4-YL-1-(hydroxymethyl)ethyl)-, 1,1-dimethylethyl ester
CID 71511817

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 7146645) is tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CCl.
What is the InChIKey of tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is GFGQSTIUFXHAJS-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-15(2,3)20-14(19)17-12(13(18)10-16)9-11-7-5-4-6-8-11/h4-8,12-13,18H,9-10H2,1-3H3,(H,17,19)/t12-,13+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 299.80 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 7146645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).