[(2R)-1,1,1-trichloro-2-methylpent-4-yn-2-yl] carbamate

C7H8Cl3NO2 — CID 95562042

IUPAC[(2R)-1,1,1-trichloro-2-methylpent-4-yn-2-yl] carbamate
SMILESC#CC[C@@](C)(OC(N)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H8Cl3NO2/c1-3-4-6(2,7(8,9)10)13-5(11)12/h1H,4H2,2H3,(H2,11,12)/t6-/m1/s1
InChIKeyASVJAAMGFOVXJV-ZCFIWIBFSA-N
MW244.50 g/mol
LogP2.23
Rot. Bonds2

About [(2R)-1,1,1-trichloro-2-methylpent-4-yn-2-yl] carbamate

[(2R)-1,1,1-trichloro-2-methylpent-4-yn-2-yl] carbamate (PubChem CID 95562042) has the molecular formula C7H8Cl3NO2 and a molecular weight of 244.50 g/mol. Its IUPAC name is [(2R)-1,1,1-trichloro-2-methylpent-4-yn-2-yl] carbamate.

Molecular Properties

Compound Name[(2R)-1,1,1-trichloro-2-methylpent-4-yn-2-yl] carbamate
PubChem CID95562042
Molecular FormulaC7H8Cl3NO2
Molecular Weight244.50 g/mol
Exact Mass242.96
IUPAC Name[(2R)-1,1,1-trichloro-2-methylpent-4-yn-2-yl] carbamate
SMILESC#CC[C@@](C)(OC(N)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H8Cl3NO2/c1-3-4-6(2,7(8,9)10)13-5(11)12/h1H,4H2,2H3,(H2,11,12)/t6-/m1/s1
InChIKeyASVJAAMGFOVXJV-ZCFIWIBFSA-N
XLogP2.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.50
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloropent-4-ynamide
CID 91210265
[1-amino-1-(3,5-dimethylphenyl)but-3-ynyl] carbamate
CID 174764404
tert-butyl carbamate;molecular nitrogen
CID 176888665
2-carbamoyl-2-methylpent-4-ynoic acid
CID 112692966
prop-2-ynyl 2,2-dichloropropanoate
CID 131201308
2,2-dichloropropyl carbamate
CID 146611343
bis(2,2-dimethylbut-3-ynyl) oxalate
CID 118020755
[2-methyl-1-(4-prop-2-ynylphenyl)propan-2-yl] carbamate
CID 150441455
tert-butyl carbamate;2,4-dimethylpentane
CID 177025582
2-hydroxy-2-methylpent-4-ynoic acid
CID 55302741
2-cyclopropylpent-4-yn-2-yl N-carbamoylcarbamate
CID 45092132
tert-butyl carbamate;cyclopropyne
CID 174661984

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trichloro-2-methylpent-4-yn-2-yl] carbamate?
The IUPAC name of [(2R)-1,1,1-trichloro-2-methylpent-4-yn-2-yl] carbamate (CID 95562042) is [(2R)-1,1,1-trichloro-2-methylpent-4-yn-2-yl] carbamate.
What is the SMILES notation for [(2R)-1,1,1-trichloro-2-methylpent-4-yn-2-yl] carbamate?
The canonical SMILES for [(2R)-1,1,1-trichloro-2-methylpent-4-yn-2-yl] carbamate is C#CC[C@@](C)(OC(N)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R)-1,1,1-trichloro-2-methylpent-4-yn-2-yl] carbamate?
The InChIKey is ASVJAAMGFOVXJV-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H8Cl3NO2/c1-3-4-6(2,7(8,9)10)13-5(11)12/h1H,4H2,2H3,(H2,11,12)/t6-/m1/s1.
What are the key properties of [(2R)-1,1,1-trichloro-2-methylpent-4-yn-2-yl] carbamate?
[(2R)-1,1,1-trichloro-2-methylpent-4-yn-2-yl] carbamate has a molecular weight of 244.50 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trichloro-2-methylpent-4-yn-2-yl] carbamate is sourced from PubChem (CID 95562042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).