tert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate

C9H17Cl2NO3 — CID 11368909

IUPACtert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCl)[C@H](O)CCl
InChIInChI=1S/C9H17Cl2NO3/c1-9(2,3)15-8(14)12-6(4-10)7(13)5-11/h6-7,13H,4-5H2,1-3H3,(H,12,14)/t6-,7+/m0/s1
InChIKeyQCTWDRAREHUMBH-NKWVEPMBSA-N
MW258.14 g/mol
LogP1.72
Rot. Bonds4

About tert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate

tert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate (PubChem CID 11368909) has the molecular formula C9H17Cl2NO3 and a molecular weight of 258.14 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate
PubChem CID11368909
Molecular FormulaC9H17Cl2NO3
Molecular Weight258.14 g/mol
Exact Mass257.06
IUPAC Nametert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCl)[C@H](O)CCl
InChIInChI=1S/C9H17Cl2NO3/c1-9(2,3)15-8(14)12-6(4-10)7(13)5-11/h6-7,13H,4-5H2,1-3H3,(H,12,14)/t6-,7+/m0/s1
InChIKeyQCTWDRAREHUMBH-NKWVEPMBSA-N
XLogP1.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 51.72
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

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tert-butyl N-[(1R)-3-chloro-1-cyclopropyl-2-hydroxypropyl]carbamate
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tert-butyl N-[(2R,3R)-4-chloro-3-hydroxy-1-thiophen-2-ylbutan-2-yl]carbamate
CID 70308526
tert-butyl N-(1,2-dichloroethyl)carbamate
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(3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
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(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
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tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
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tert-butyl N-(4-chloro-3-hydroxy-2-sulfanylbutyl)carbamate
CID 123740502
tert-butyl N-[(2S,3S,6R,7S)-3,6-dihydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octan-2-yl]carbamate
CID 11079337
tert-butyl N-[(2S)-3-methyl-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]selanylbutan-2-yl]carbamate
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tert-butyl N-[(2R,3S)-1,3-dihydroxy-4-methylpentan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate (CID 11368909) is tert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCl)[C@H](O)CCl.
What is the InChIKey of tert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate?
The InChIKey is QCTWDRAREHUMBH-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H17Cl2NO3/c1-9(2,3)15-8(14)12-6(4-10)7(13)5-11/h6-7,13H,4-5H2,1-3H3,(H,12,14)/t6-,7+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate?
tert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate has a molecular weight of 258.14 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 11368909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).