methyl (2S)-2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3,3-dimethylbutanoate

C14H23NO3 — CID 95630238

IUPACmethyl (2S)-2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C[C@@H]1C=CCC1)C(C)(C)C
InChIInChI=1S/C14H23NO3/c1-14(2,3)12(13(17)18-4)15-11(16)9-10-7-5-6-8-10/h5,7,10,12H,6,8-9H2,1-4H3,(H,15,16)/t10-,12-/m1/s1
InChIKeyQZGQFCJFSXVABJ-ZYHUDNBSSA-N
MW253.34 g/mol
LogP2.05
Rot. Bonds4

About methyl (2S)-2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3,3-dimethylbutanoate

methyl (2S)-2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3,3-dimethylbutanoate (PubChem CID 95630238) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3,3-dimethylbutanoate
PubChem CID95630238
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Namemethyl (2S)-2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C[C@@H]1C=CCC1)C(C)(C)C
InChIInChI=1S/C14H23NO3/c1-14(2,3)12(13(17)18-4)15-11(16)9-10-7-5-6-8-10/h5,7,10,12H,6,8-9H2,1-4H3,(H,15,16)/t10-,12-/m1/s1
InChIKeyQZGQFCJFSXVABJ-ZYHUDNBSSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3,3-dimethylbutanoate with MolForge

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Related Compounds

methyl (2R)-2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3,3-dimethylbutanoate
CID 95630239
methyl 2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-hydroxypropanoate
CID 43407202
tert-butyl (2R)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]propanoate
CID 81004154
2-[(2-cyclopent-2-en-1-ylacetyl)amino]propanoic acid
CID 24696738
(2R)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]propanoic acid
CID 78972953
N-(1-amino-2,3-dimethylbutan-2-yl)-2-cyclopent-2-en-1-ylacetamide
CID 115310441
methyl (2S)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3,3-dimethylbutanoate
CID 95774290
(2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-methylpentanoic acid
CID 61155871
2-cyclopent-2-en-1-yl-N-(4-ethylsulfanylbutan-2-yl)acetamide
CID 71993245
2-[(1S)-cyclopent-2-en-1-yl]-N-[(2R,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]acetamide
CID 97235375
2-[(1R)-cyclopent-2-en-1-yl]-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 51938037
N-[2-[(2-cyclopent-2-en-1-ylacetyl)amino]phenyl]-3,4,4-trimethylpentanamide
CID 86901395

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3,3-dimethylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3,3-dimethylbutanoate (CID 95630238) is methyl (2S)-2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3,3-dimethylbutanoate is COC(=O)[C@@H](NC(=O)C[C@@H]1C=CCC1)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3,3-dimethylbutanoate?
The InChIKey is QZGQFCJFSXVABJ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H23NO3/c1-14(2,3)12(13(17)18-4)15-11(16)9-10-7-5-6-8-10/h5,7,10,12H,6,8-9H2,1-4H3,(H,15,16)/t10-,12-/m1/s1.
What are the key properties of methyl (2S)-2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3,3-dimethylbutanoate?
methyl (2S)-2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3,3-dimethylbutanoate has a molecular weight of 253.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 95630238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).