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

C11H14N2O3 — CID 143252403

IUPAC(2S,3S,4S)-3-(2-methoxyethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
SMILESCOCC[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIInChI=1S/C11H14N2O3/c1-16-3-2-5-6-4-7-9(8(5)6)12-13-10(7)11(14)15/h5-6,8H,2-4H2,1H3,(H,12,13)(H,14,15)/t5-,6-,8+/m0/s1
InChIKeyIGFYGHSNIBNJHJ-VMHSAVOQSA-N
MW222.24 g/mol
LogP1.03
Rot. Bonds4

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

(2S,3S,4S)-3-(2-methoxyethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid (PubChem CID 143252403) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is (2S,3S,4S)-3-(2-methoxyethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-3-(2-methoxyethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
PubChem CID143252403
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name(2S,3S,4S)-3-(2-methoxyethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
SMILESCOCC[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIInChI=1S/C11H14N2O3/c1-16-3-2-5-6-4-7-9(8(5)6)12-13-10(7)11(14)15/h5-6,8H,2-4H2,1H3,(H,12,13)(H,14,15)/t5-,6-,8+/m0/s1
InChIKeyIGFYGHSNIBNJHJ-VMHSAVOQSA-N
XLogP1.03
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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
3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 11514367
(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
3-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 11535799
(2R,3S,4S)-3-pentyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 143252513
(2R,4S)-3-phenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 69063324
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-(2-methoxyethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The IUPAC name of (2S,3S,4S)-3-(2-methoxyethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid (CID 143252403) is (2S,3S,4S)-3-(2-methoxyethyl)-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-(2-methoxyethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-3-(2-methoxyethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid is COCC[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12.
What is the InChIKey of (2S,3S,4S)-3-(2-methoxyethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The InChIKey is IGFYGHSNIBNJHJ-VMHSAVOQSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-16-3-2-5-6-4-7-9(8(5)6)12-13-10(7)11(14)15/h5-6,8H,2-4H2,1H3,(H,12,13)(H,14,15)/t5-,6-,8+/m0/s1.
What are the key properties of (2S,3S,4S)-3-(2-methoxyethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
(2S,3S,4S)-3-(2-methoxyethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid has a molecular weight of 222.24 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-(2-methoxyethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid is sourced from PubChem (CID 143252403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).