tert-butyl (1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate

C15H18O2 — CID 101004965

IUPACtert-butyl (1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H]2Cc3ccccc3[C@H]21
InChIInChI=1S/C15H18O2/c1-15(2,3)17-14(16)13-11-8-9-6-4-5-7-10(9)12(11)13/h4-7,11-13H,8H2,1-3H3/t11-,12+,13+/m0/s1
InChIKeyKDIVDFHXJKOZHX-YNEHKIRRSA-N
MW230.31 g/mol
LogP2.91
Rot. Bonds1

About tert-butyl (1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate

tert-butyl (1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate (PubChem CID 101004965) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is tert-butyl (1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
PubChem CID101004965
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Nametert-butyl (1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H]2Cc3ccccc3[C@H]21
InChIInChI=1S/C15H18O2/c1-15(2,3)17-14(16)13-11-8-9-6-4-5-7-10(9)12(11)13/h4-7,11-13H,8H2,1-3H3/t11-,12+,13+/m0/s1
InChIKeyKDIVDFHXJKOZHX-YNEHKIRRSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (1S,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
CID 101004961
(1S,2R,10R,11S)-pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene
CID 102463756
ethyl (1R,2R)-1-hydroxy-2,3-dihydro-1H-indene-2-carboxylate
CID 102322788
tert-butyl N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142301737
tert-butyl N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 163763965
ethyl (1S,2S)-1-amino-2,3-dihydro-1H-indene-2-carboxylate;hydrochloride
CID 131852452
dimethyl (1S,2R,3R)-1-methoxy-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate
CID 13171844
tert-butyl (1aS,6aR)-6,6a-dihydro-1aH-indeno[1,2-b]azirine-1-carboxylate
CID 89059424
tert-butyl (1R,2R,3S)-3-methyl-2-naphthalen-1-ylcyclobutane-1-carboxylate
CID 102109474
tert-butyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoate
CID 66396773
tert-butyl 8-(2-trimethylsilylethoxy)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 123210837
ethyl (1aR,7aS)-1a,2,7,7a-tetrahydro-1H-cyclopropa[b]naphthalene-1-carboxylate
CID 10488912

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate?
The IUPAC name of tert-butyl (1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate (CID 101004965) is tert-butyl (1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate?
The canonical SMILES for tert-butyl (1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate is CC(C)(C)OC(=O)[C@@H]1[C@H]2Cc3ccccc3[C@H]21.
What is the InChIKey of tert-butyl (1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate?
The InChIKey is KDIVDFHXJKOZHX-YNEHKIRRSA-N. The full InChI is InChI=1S/C15H18O2/c1-15(2,3)17-14(16)13-11-8-9-6-4-5-7-10(9)12(11)13/h4-7,11-13H,8H2,1-3H3/t11-,12+,13+/m0/s1.
What are the key properties of tert-butyl (1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate?
tert-butyl (1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate has a molecular weight of 230.31 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate is sourced from PubChem (CID 101004965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).