tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate

C12H24ClNO3 — CID 14180814

IUPACtert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(O)CCl
InChIInChI=1S/C12H24ClNO3/c1-8(2)6-9(10(15)7-13)14-11(16)17-12(3,4)5/h8-10,15H,6-7H2,1-5H3,(H,14,16)
InChIKeyLXWCXAVDPMLMKY-UHFFFAOYSA-N
MW265.78 g/mol
LogP2.53
Rot. Bonds5

About tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate

tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate (PubChem CID 14180814) has the molecular formula C12H24ClNO3 and a molecular weight of 265.78 g/mol. Its IUPAC name is tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate
PubChem CID14180814
Molecular FormulaC12H24ClNO3
Molecular Weight265.78 g/mol
Exact Mass265.14
IUPAC Nametert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(O)CCl
InChIInChI=1S/C12H24ClNO3/c1-8(2)6-9(10(15)7-13)14-11(16)17-12(3,4)5/h8-10,15H,6-7H2,1-5H3,(H,14,16)
InChIKeyLXWCXAVDPMLMKY-UHFFFAOYSA-N
XLogP2.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 52.53
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

tert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate
CID 11368909
(3R,4R)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 12759308
tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57207813
tert-butyl N-[(4S,5S)-8,8,8-trichloro-5-hydroxy-2-methyloctan-4-yl]carbamate
CID 10872166
4-hydroxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25069046
tert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate
CID 91698916
tert-butyl N-[(4S,5S,6S)-5-hydroxy-2,6-dimethyl-7-oxooctan-4-yl]carbamate
CID 102155715
tert-butyl N-[(3R,4S)-3-hydroxy-2-methyl-6-methylhept-1-en-4-yl]carbamate
CID 153432718
tert-butyl N-[(4S,9S,10S)-9-amino-5,8-dihydroxy-2,10-dimethyl-7-oxododecan-4-yl]carbamate
CID 18610403
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]heptanoate
CID 11462976
tert-butyl N-[(2S)-4-chloro-3-hydroxy-1-pyridin-4-ylbutan-2-yl]carbamate
CID 10590385
tert-butyl N-[(4S,5R)-6,6-difluoro-5-hydroxy-2-methylnonan-4-yl]carbamate
CID 57110604

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate?
The IUPAC name of tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate (CID 14180814) is tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate is CC(C)CC(NC(=O)OC(C)(C)C)C(O)CCl.
What is the InChIKey of tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate?
The InChIKey is LXWCXAVDPMLMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClNO3/c1-8(2)6-9(10(15)7-13)14-11(16)17-12(3,4)5/h8-10,15H,6-7H2,1-5H3,(H,14,16).
What are the key properties of tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate?
tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate has a molecular weight of 265.78 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate is sourced from PubChem (CID 14180814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).