tert-butyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

C14H23NO3 — CID 167416240

IUPACtert-butyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCC(C)C1=NOC2(C(=O)OC(C)(C)C)CCCC12
InChIInChI=1S/C14H23NO3/c1-9(2)11-10-7-6-8-14(10,18-15-11)12(16)17-13(3,4)5/h9-10H,6-8H2,1-5H3
InChIKeyOTHMPZUSZAXMKO-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.91
Rot. Bonds2

About tert-butyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

tert-butyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (PubChem CID 167416240) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
PubChem CID167416240
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCC(C)C1=NOC2(C(=O)OC(C)(C)C)CCCC12
InChIInChI=1S/C14H23NO3/c1-9(2)11-10-7-6-8-14(10,18-15-11)12(16)17-13(3,4)5/h9-10H,6-8H2,1-5H3
InChIKeyOTHMPZUSZAXMKO-UHFFFAOYSA-N
XLogP2.91
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 163398407
[(E)-3,3-dimethylbutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 166662518
trans-tert-butyl (1S,2R)-1,2-diaminocyclopentane-1-carboxylate
CID 68828762
but-3-enyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 167416057
3-tert-butyl-N-(propan-2-ylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
CID 167416245
tert-butyl 1-amino-5-hydroxycyclooctane-1-carboxylate
CID 155469441
trans-(1S,2R)-2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 54758925
ditert-butyl 2-ethylcyclobutane-1,1-dicarboxylate
CID 175257362
(2-fluorophenyl)methyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 167416193
3-iodo-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylic acid
CID 166662639
tert-butyl 1-hydroxycyclopentane-1-carboxylate
CID 86626433
tert-butyl 1-methoxycyclopropane-1-carboxylate
CID 156662901

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The IUPAC name of tert-butyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (CID 167416240) is tert-butyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.
What is the SMILES notation for tert-butyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The canonical SMILES for tert-butyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is CC(C)C1=NOC2(C(=O)OC(C)(C)C)CCCC12.
What is the InChIKey of tert-butyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The InChIKey is OTHMPZUSZAXMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-9(2)11-10-7-6-8-14(10,18-15-11)12(16)17-13(3,4)5/h9-10H,6-8H2,1-5H3.
What are the key properties of tert-butyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
tert-butyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is sourced from PubChem (CID 167416240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).