(2S,4R)-spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-7-carboxylic acid

C12H14N2O2 — CID 57413548

IUPAC(2S,4R)-spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-7-carboxylic acid
SMILESO=C(O)c1n[nH]c2c1C[C@@H]1[C@H]2C12CCCC2
InChIInChI=1S/C12H14N2O2/c15-11(16)10-6-5-7-8(9(6)13-14-10)12(7)3-1-2-4-12/h7-8H,1-5H2,(H,13,14)(H,15,16)/t7-,8-/m1/s1
InChIKeyCYZOEHLTHQQWSY-HTQZYQBOSA-N
MW218.26 g/mol
LogP1.94
Rot. Bonds1

About (2S,4R)-spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-7-carboxylic acid

(2S,4R)-spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-7-carboxylic acid (PubChem CID 57413548) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is (2S,4R)-spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-7-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-7-carboxylic acid
PubChem CID57413548
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name(2S,4R)-spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-7-carboxylic acid
SMILESO=C(O)c1n[nH]c2c1C[C@@H]1[C@H]2C12CCCC2
InChIInChI=1S/C12H14N2O2/c15-11(16)10-6-5-7-8(9(6)13-14-10)12(7)3-1-2-4-12/h7-8H,1-5H2,(H,13,14)(H,15,16)/t7-,8-/m1/s1
InChIKeyCYZOEHLTHQQWSY-HTQZYQBOSA-N
XLogP1.94
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclohexane]-7-carboxylic acid
CID 11658691
(2S,4R)-3,3-dimethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 57413452
1-(3,3-dimethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl)ethanone
CID 58906754
(2S,3S,4R)-3-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;(2S,3R,4R)-3-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 161073626
spiro[1,4,5,7-tetrahydroindazole-6,1'-cyclopentane]-3-carboxylic acid
CID 141401711
3-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 11535799
(2S,3S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 89135514
(2S,3S,4S)-3-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 57413449
(2R,3S,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;(2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;methane
CID 161498479
(2R,4S)-3-phenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 69063324
(2R,3S,4S)-3-propyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 57412217
(5R)-5-amino-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylic acid
CID 99996666

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-7-carboxylic acid?
The IUPAC name of (2S,4R)-spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-7-carboxylic acid (CID 57413548) is (2S,4R)-spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-7-carboxylic acid.
What is the SMILES notation for (2S,4R)-spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-7-carboxylic acid?
The canonical SMILES for (2S,4R)-spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-7-carboxylic acid is O=C(O)c1n[nH]c2c1C[C@@H]1[C@H]2C12CCCC2.
What is the InChIKey of (2S,4R)-spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-7-carboxylic acid?
The InChIKey is CYZOEHLTHQQWSY-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H14N2O2/c15-11(16)10-6-5-7-8(9(6)13-14-10)12(7)3-1-2-4-12/h7-8H,1-5H2,(H,13,14)(H,15,16)/t7-,8-/m1/s1.
What are the key properties of (2S,4R)-spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-7-carboxylic acid?
(2S,4R)-spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-7-carboxylic acid has a molecular weight of 218.26 g/mol, XLogP of 1.94, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-7-carboxylic acid is sourced from PubChem (CID 57413548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).