(2S,3S,4S)-3-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid

C11H14N2O2 — CID 57413449

IUPAC(2S,3S,4S)-3-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
SMILESCC(C)[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@@H]21
InChIInChI=1S/C11H14N2O2/c1-4(2)7-5-3-6-9(8(5)7)12-13-10(6)11(14)15/h4-5,7-8H,3H2,1-2H3,(H,12,13)(H,14,15)/t5-,7-,8-/m0/s1
InChIKeyZAKPZERPWYRHOO-GEVIPFJHSA-N
MW206.24 g/mol
LogP1.65
Rot. Bonds2

About (2S,3S,4S)-3-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid

(2S,3S,4S)-3-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid (PubChem CID 57413449) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is (2S,3S,4S)-3-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-3-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
PubChem CID57413449
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name(2S,3S,4S)-3-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
SMILESCC(C)[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@@H]21
InChIInChI=1S/C11H14N2O2/c1-4(2)7-5-3-6-9(8(5)7)12-13-10(6)11(14)15/h4-5,7-8H,3H2,1-2H3,(H,12,13)(H,14,15)/t5-,7-,8-/m0/s1
InChIKeyZAKPZERPWYRHOO-GEVIPFJHSA-N
XLogP1.65
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 11535799
(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
(2R,3S,4S)-3-propyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 57412217
(2S,3S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 89135514
(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
(2S,3S,4S)-3-(2-methoxyethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 143252403
3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 11514367
(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-ethenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl)ethanone
CID 58906862
(2S,4R)-spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-7-carboxylic acid
CID 57413548
spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclohexane]-7-carboxylic acid
CID 11658691

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The IUPAC name of (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) is (2S,3S,4S)-3-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-3-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-3-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid is CC(C)[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@@H]21.
What is the InChIKey of (2S,3S,4S)-3-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The InChIKey is ZAKPZERPWYRHOO-GEVIPFJHSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-4(2)7-5-3-6-9(8(5)7)12-13-10(6)11(14)15/h4-5,7-8H,3H2,1-2H3,(H,12,13)(H,14,15)/t5-,7-,8-/m0/s1.
What are the key properties of (2S,3S,4S)-3-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
(2S,3S,4S)-3-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid has a molecular weight of 206.24 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid is sourced from PubChem (CID 57413449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).