tert-butyl N-[3-(chloromethyl)-3-hydroxy-2-methylpentyl]carbamate

C12H24ClNO3 — CID 123879996

IUPACtert-butyl N-[3-(chloromethyl)-3-hydroxy-2-methylpentyl]carbamate
SMILESCCC(O)(CCl)C(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H24ClNO3/c1-6-12(16,8-13)9(2)7-14-10(15)17-11(3,4)5/h9,16H,6-8H2,1-5H3,(H,14,15)
InChIKeyPIJFXARRYNHIPI-UHFFFAOYSA-N
MW265.78 g/mol
LogP2.53
Rot. Bonds5

About tert-butyl N-[3-(chloromethyl)-3-hydroxy-2-methylpentyl]carbamate

tert-butyl N-[3-(chloromethyl)-3-hydroxy-2-methylpentyl]carbamate (PubChem CID 123879996) has the molecular formula C12H24ClNO3 and a molecular weight of 265.78 g/mol. Its IUPAC name is tert-butyl N-[3-(chloromethyl)-3-hydroxy-2-methylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(chloromethyl)-3-hydroxy-2-methylpentyl]carbamate
PubChem CID123879996
Molecular FormulaC12H24ClNO3
Molecular Weight265.78 g/mol
Exact Mass265.14
IUPAC Nametert-butyl N-[3-(chloromethyl)-3-hydroxy-2-methylpentyl]carbamate
SMILESCCC(O)(CCl)C(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H24ClNO3/c1-6-12(16,8-13)9(2)7-14-10(15)17-11(3,4)5/h9,16H,6-8H2,1-5H3,(H,14,15)
InChIKeyPIJFXARRYNHIPI-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)-3-hydroxy-2,3-dimethylbutyl]carbamate
CID 87400882
tert-butyl N-[(2R)-2-chlorosulfinylpropyl]carbamate
CID 10243434
tert-butyl N-[(2R)-2-aminopropyl]carbamate
CID 45072491
tert-butyl N-[(2S)-2-(ethylamino)propyl]carbamate
CID 59438683
tert-butyl N-(2-azidopropyl)carbamate
CID 23122173
chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoate
CID 140634895
tert-butyl N-[(2R)-2-aminopropyl]carbamate;hydrochloride
CID 53484846
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22996657
tert-butyl N-[(2S)-2-hydroxybutyl]carbamate
CID 58718643
tert-butyl N-[(2R)-2-amino-3-methylpentyl]carbamate
CID 87428615
tert-butyl N-[2-(1-ethoxyethylamino)propyl]carbamate
CID 167219816
tert-butyl N-(2-chloro-2-nitrosoethyl)carbamate
CID 91269741

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(chloromethyl)-3-hydroxy-2-methylpentyl]carbamate?
The IUPAC name of tert-butyl N-[3-(chloromethyl)-3-hydroxy-2-methylpentyl]carbamate (CID 123879996) is tert-butyl N-[3-(chloromethyl)-3-hydroxy-2-methylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(chloromethyl)-3-hydroxy-2-methylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(chloromethyl)-3-hydroxy-2-methylpentyl]carbamate is CCC(O)(CCl)C(C)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(chloromethyl)-3-hydroxy-2-methylpentyl]carbamate?
The InChIKey is PIJFXARRYNHIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClNO3/c1-6-12(16,8-13)9(2)7-14-10(15)17-11(3,4)5/h9,16H,6-8H2,1-5H3,(H,14,15).
What are the key properties of tert-butyl N-[3-(chloromethyl)-3-hydroxy-2-methylpentyl]carbamate?
tert-butyl N-[3-(chloromethyl)-3-hydroxy-2-methylpentyl]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-[3-(chloromethyl)-3-hydroxy-2-methylpentyl]carbamate is sourced from PubChem (CID 123879996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).