methyl (3aR,6S)-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate

C13H21NO3 — CID 147308441

IUPACmethyl (3aR,6S)-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate
SMILESCCC(CC)C1=NOC2[C@@H](C(=O)OC)CC[C@H]12
InChIInChI=1S/C13H21NO3/c1-4-8(5-2)11-9-6-7-10(13(15)16-3)12(9)17-14-11/h8-10,12H,4-7H2,1-3H3/t9-,10+,12?/m1/s1
InChIKeyCXMAWICWQGURGF-WFCWDVHWSA-N
MW239.31 g/mol
LogP2.38
Rot. Bonds4

About methyl (3aR,6S)-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate

methyl (3aR,6S)-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate (PubChem CID 147308441) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is methyl (3aR,6S)-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6S)-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate
PubChem CID147308441
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl (3aR,6S)-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate
SMILESCCC(CC)C1=NOC2[C@@H](C(=O)OC)CC[C@H]12
InChIInChI=1S/C13H21NO3/c1-4-8(5-2)11-9-6-7-10(13(15)16-3)12(9)17-14-11/h8-10,12H,4-7H2,1-3H3/t9-,10+,12?/m1/s1
InChIKeyCXMAWICWQGURGF-WFCWDVHWSA-N
XLogP2.38
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3aR,6S)-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate with MolForge

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Related Compounds

methyl (3aR,4R,6S,6aS)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate
CID 10522092
(6-methoxycarbonyl-3-propan-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl)azanide;tungsten(2+)
CID 20593562
(tert-butylamino) (3aR,4R,6S,6aS)-4-methyl-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate
CID 118067413
(1S,2R,4R,6R)-7-pentan-3-yl-3,9-dioxa-8-azatricyclo[4.3.0.02,4]non-7-ene
CID 154717493
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
CID 89108103
CID 89108103
cis-methyl (1S,2S)-2-propan-2-ylcyclobutane-1-carboxylate
CID 59802095
methyl 2-[2-(4-methoxy-2,6-dimethylphenyl)butyl]cyclopropane-1-carboxylate
CID 83940165
dimethyl 4-ethylcyclohexane-1,2-dicarboxylate
CID 123726982
methyl 2-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 142730376
methyl 1-ethyl-2-methylpyrrolidine-3-carboxylate
CID 126995651

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6S)-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate?
The IUPAC name of methyl (3aR,6S)-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate (CID 147308441) is methyl (3aR,6S)-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate.
What is the SMILES notation for methyl (3aR,6S)-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate?
The canonical SMILES for methyl (3aR,6S)-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate is CCC(CC)C1=NOC2[C@@H](C(=O)OC)CC[C@H]12.
What is the InChIKey of methyl (3aR,6S)-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate?
The InChIKey is CXMAWICWQGURGF-WFCWDVHWSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-8(5-2)11-9-6-7-10(13(15)16-3)12(9)17-14-11/h8-10,12H,4-7H2,1-3H3/t9-,10+,12?/m1/s1.
What are the key properties of methyl (3aR,6S)-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate?
methyl (3aR,6S)-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6S)-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate is sourced from PubChem (CID 147308441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).