methyl (2S)-3,3-dimethyl-2-[[(2R)-oxolane-2-carbonyl]amino]butanoate

C12H21NO4 — CID 96507792

IUPACmethyl (2S)-3,3-dimethyl-2-[[(2R)-oxolane-2-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H]1CCCO1)C(C)(C)C
InChIInChI=1S/C12H21NO4/c1-12(2,3)9(11(15)16-4)13-10(14)8-6-5-7-17-8/h8-9H,5-7H2,1-4H3,(H,13,14)/t8-,9-/m1/s1
InChIKeyDMWGRWQCDXBINC-RKDXNWHRSA-N
MW243.30 g/mol
LogP0.87
Rot. Bonds3

About methyl (2S)-3,3-dimethyl-2-[[(2R)-oxolane-2-carbonyl]amino]butanoate

methyl (2S)-3,3-dimethyl-2-[[(2R)-oxolane-2-carbonyl]amino]butanoate (PubChem CID 96507792) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl (2S)-3,3-dimethyl-2-[[(2R)-oxolane-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3-dimethyl-2-[[(2R)-oxolane-2-carbonyl]amino]butanoate
PubChem CID96507792
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl (2S)-3,3-dimethyl-2-[[(2R)-oxolane-2-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H]1CCCO1)C(C)(C)C
InChIInChI=1S/C12H21NO4/c1-12(2,3)9(11(15)16-4)13-10(14)8-6-5-7-17-8/h8-9H,5-7H2,1-4H3,(H,13,14)/t8-,9-/m1/s1
InChIKeyDMWGRWQCDXBINC-RKDXNWHRSA-N
XLogP0.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-3,3-dimethyl-2-[[(2R)-oxolane-2-carbonyl]amino]butanoate with MolForge

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Related Compounds

methyl 3-methyl-2-(oxolane-2-carbonylamino)butanoate
CID 19010953
3,3-dimethyl-2-(oxane-2-carbonylamino)butanoic acid
CID 55047706
tert-butyl (2R)-3-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoate
CID 103873195
methyl 4-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]pentanoate
CID 103849887
methyl (2S)-4-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]pentanoate
CID 51681554
methyl (2R)-4-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]pentanoate
CID 51681555
N-(3-methylbutan-2-yl)oxolane-2-carboxamide
CID 17362643
3-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid
CID 104855482
4,4-dimethyl-3-[[(2R)-oxolane-2-carbonyl]amino]pentanoic acid
CID 104855942
(2S)-N-(3-hydroxybutan-2-yl)oxolane-2-carboxamide
CID 130735264
methyl 4-methyl-2-(oxane-2-carbonylamino)pentanoate
CID 55048092
(2R)-2-(oxolane-2-carbonylamino)propanoic acid
CID 20848014

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3-dimethyl-2-[[(2R)-oxolane-2-carbonyl]amino]butanoate?
The IUPAC name of methyl (2S)-3,3-dimethyl-2-[[(2R)-oxolane-2-carbonyl]amino]butanoate (CID 96507792) is methyl (2S)-3,3-dimethyl-2-[[(2R)-oxolane-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3,3-dimethyl-2-[[(2R)-oxolane-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3,3-dimethyl-2-[[(2R)-oxolane-2-carbonyl]amino]butanoate is COC(=O)[C@@H](NC(=O)[C@H]1CCCO1)C(C)(C)C.
What is the InChIKey of methyl (2S)-3,3-dimethyl-2-[[(2R)-oxolane-2-carbonyl]amino]butanoate?
The InChIKey is DMWGRWQCDXBINC-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)9(11(15)16-4)13-10(14)8-6-5-7-17-8/h8-9H,5-7H2,1-4H3,(H,13,14)/t8-,9-/m1/s1.
What are the key properties of methyl (2S)-3,3-dimethyl-2-[[(2R)-oxolane-2-carbonyl]amino]butanoate?
methyl (2S)-3,3-dimethyl-2-[[(2R)-oxolane-2-carbonyl]amino]butanoate has a molecular weight of 243.30 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3-dimethyl-2-[[(2R)-oxolane-2-carbonyl]amino]butanoate is sourced from PubChem (CID 96507792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).