[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid

C10H17NO4 — CID 122640384

IUPAC[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)CC(NC(=O)O)C(=O)C1(C)CO1
InChIInChI=1S/C10H17NO4/c1-6(2)4-7(11-9(13)14)8(12)10(3)5-15-10/h6-7,11H,4-5H2,1-3H3,(H,13,14)
InChIKeyQYVVDTPUMNBIDV-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.03
Rot. Bonds5

About [4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid

[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid (PubChem CID 122640384) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is [4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid
PubChem CID122640384
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)CC(NC(=O)O)C(=O)C1(C)CO1
InChIInChI=1S/C10H17NO4/c1-6(2)4-7(11-9(13)14)8(12)10(3)5-15-10/h6-7,11H,4-5H2,1-3H3,(H,13,14)
InChIKeyQYVVDTPUMNBIDV-UHFFFAOYSA-N
XLogP1.03
TPSA78.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-2-(phosphanylamino)pentan-1-one
CID 170087255
4-methyl-2-(methylamino)-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one
CID 118582646
[(2S)-1-[[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 140680620
(2S)-2-amino-3-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]butanamide
CID 89426682
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-2-phosphanylacetyl]amino]-4-methylpentanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide
CID 163627635
2-formamido-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]acetamide
CID 130371017
(2S)-2-(ethylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;molecular hydrogen
CID 144509195
2-amino-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide
CID 143460384
[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid;2-methylpropane;molecular hydrogen
CID 144576375
2-amino-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 88863238
N-[(2S)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide
CID 100996767
N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
CID 71495651

Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of [4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid (CID 122640384) is [4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for [4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for [4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid is CC(C)CC(NC(=O)O)C(=O)C1(C)CO1.
What is the InChIKey of [4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid?
The InChIKey is QYVVDTPUMNBIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-6(2)4-7(11-9(13)14)8(12)10(3)5-15-10/h6-7,11H,4-5H2,1-3H3,(H,13,14).
What are the key properties of [4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid?
[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid has a molecular weight of 215.25 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 122640384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).