[2,2-dimethyl-1-[(2S)-oxiran-2-yl]propyl] carbamate

C8H15NO3 — CID 89478644

IUPAC[2,2-dimethyl-1-[(2S)-oxiran-2-yl]propyl] carbamate
SMILESCC(C)(C)C(OC(N)=O)[C@@H]1CO1
InChIInChI=1S/C8H15NO3/c1-8(2,3)6(5-4-11-5)12-7(9)10/h5-6H,4H2,1-3H3,(H2,9,10)/t5-,6?/m0/s1
InChIKeyUQNILRWRUDXCOH-ZBHICJROSA-N
MW173.21 g/mol
LogP0.90
Rot. Bonds2

About [2,2-dimethyl-1-[(2S)-oxiran-2-yl]propyl] carbamate

[2,2-dimethyl-1-[(2S)-oxiran-2-yl]propyl] carbamate (PubChem CID 89478644) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is [2,2-dimethyl-1-[(2S)-oxiran-2-yl]propyl] carbamate.

Molecular Properties

Compound Name[2,2-dimethyl-1-[(2S)-oxiran-2-yl]propyl] carbamate
PubChem CID89478644
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name[2,2-dimethyl-1-[(2S)-oxiran-2-yl]propyl] carbamate
SMILESCC(C)(C)C(OC(N)=O)[C@@H]1CO1
InChIInChI=1S/C8H15NO3/c1-8(2,3)6(5-4-11-5)12-7(9)10/h5-6H,4H2,1-3H3,(H2,9,10)/t5-,6?/m0/s1
InChIKeyUQNILRWRUDXCOH-ZBHICJROSA-N
XLogP0.90
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[1-(azetidin-3-yl)-2,2-dimethylpropyl] carbamate
CID 68719979
tert-butyl 2-(oxiran-2-yl)propanoate
CID 138606951
[1-[(6R)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-2,2-dimethylpropyl] carbamate
CID 146571431
(1-chloro-3,3-dimethylbutan-2-yl) carbamate
CID 54122830
(1S)-2,2-dimethyl-1-[(2R)-oxiran-2-yl]propan-1-ol
CID 88929556
[(4R)-4-amino-2,2-dimethylpentan-3-yl] carbamate
CID 87581677
methane;1-(oxiran-2-yl)ethyl 2,2-dimethylbutanoate
CID 158040827
(2R,3S)-2,3-dihydroxy-3-[(2R)-oxiran-2-yl]propanamide
CID 55283902
2-[1-(oxiran-2-yl)ethoxy]-2-oxoacetic acid
CID 151015738
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
(5-amino-2,2,5-trimethylhexan-3-yl) carbamate
CID 150297531
(2R)-2-amino-1-(2,5-dimethylmorpholin-4-yl)-3,3-dimethylbutan-1-one
CID 103928484

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-1-[(2S)-oxiran-2-yl]propyl] carbamate?
The IUPAC name of [2,2-dimethyl-1-[(2S)-oxiran-2-yl]propyl] carbamate (CID 89478644) is [2,2-dimethyl-1-[(2S)-oxiran-2-yl]propyl] carbamate.
What is the SMILES notation for [2,2-dimethyl-1-[(2S)-oxiran-2-yl]propyl] carbamate?
The canonical SMILES for [2,2-dimethyl-1-[(2S)-oxiran-2-yl]propyl] carbamate is CC(C)(C)C(OC(N)=O)[C@@H]1CO1.
What is the InChIKey of [2,2-dimethyl-1-[(2S)-oxiran-2-yl]propyl] carbamate?
The InChIKey is UQNILRWRUDXCOH-ZBHICJROSA-N. The full InChI is InChI=1S/C8H15NO3/c1-8(2,3)6(5-4-11-5)12-7(9)10/h5-6H,4H2,1-3H3,(H2,9,10)/t5-,6?/m0/s1.
What are the key properties of [2,2-dimethyl-1-[(2S)-oxiran-2-yl]propyl] carbamate?
[2,2-dimethyl-1-[(2S)-oxiran-2-yl]propyl] carbamate has a molecular weight of 173.21 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-1-[(2S)-oxiran-2-yl]propyl] carbamate is sourced from PubChem (CID 89478644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).