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

C12H14N2O2 — CID 57412301

IUPAC(2R,3R,4S)-3-(cyclopropylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
SMILESO=C(O)c1n[nH]c2c1C[C@H]1[C@@H](CC3CC3)[C@@H]21
InChIInChI=1S/C12H14N2O2/c15-12(16)11-8-4-7-6(3-5-1-2-5)9(7)10(8)13-14-11/h5-7,9H,1-4H2,(H,13,14)(H,15,16)/t6-,7+,9-/m1/s1
InChIKeyRYEFXRXGHZXVTC-BKPPORCPSA-N
MW218.26 g/mol
LogP1.79
Rot. Bonds3

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

(2R,3R,4S)-3-(cyclopropylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid (PubChem CID 57412301) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is (2R,3R,4S)-3-(cyclopropylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-(cyclopropylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
PubChem CID57412301
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name(2R,3R,4S)-3-(cyclopropylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
SMILESO=C(O)c1n[nH]c2c1C[C@H]1[C@@H](CC3CC3)[C@@H]21
InChIInChI=1S/C12H14N2O2/c15-12(16)11-8-4-7-6(3-5-1-2-5)9(7)10(8)13-14-11/h5-7,9H,1-4H2,(H,13,14)(H,15,16)/t6-,7+,9-/m1/s1
InChIKeyRYEFXRXGHZXVTC-BKPPORCPSA-N
XLogP1.79
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-(cyclopropylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-(cyclopropylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid (CID 57412301) is (2R,3R,4S)-3-(cyclopropylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-(cyclopropylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-(cyclopropylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid is O=C(O)c1n[nH]c2c1C[C@H]1[C@@H](CC3CC3)[C@@H]21.
What is the InChIKey of (2R,3R,4S)-3-(cyclopropylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The InChIKey is RYEFXRXGHZXVTC-BKPPORCPSA-N. The full InChI is InChI=1S/C12H14N2O2/c15-12(16)11-8-4-7-6(3-5-1-2-5)9(7)10(8)13-14-11/h5-7,9H,1-4H2,(H,13,14)(H,15,16)/t6-,7+,9-/m1/s1.
What are the key properties of (2R,3R,4S)-3-(cyclopropylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
(2R,3R,4S)-3-(cyclopropylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid has a molecular weight of 218.26 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-(cyclopropylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid is sourced from PubChem (CID 57412301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).