trans-(1R,3R)-2,2-dimethyl-3-[(2-oxochromen-6-yl)carbamoyl]cyclopropane-1-carboxylic acid

C16H15NO5 — CID 95389345

IUPACtrans-(1R,3R)-2,2-dimethyl-3-[(2-oxochromen-6-yl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@H]1C(=O)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C16H15NO5/c1-16(2)12(13(16)15(20)21)14(19)17-9-4-5-10-8(7-9)3-6-11(18)22-10/h3-7,12-13H,1-2H3,(H,17,19)(H,20,21)/t12-,13-/m0/s1
InChIKeyOKAMFMVXEIERJY-STQMWFEESA-N
MW301.30 g/mol
LogP2.09
Rot. Bonds3

About trans-(1R,3R)-2,2-dimethyl-3-[(2-oxochromen-6-yl)carbamoyl]cyclopropane-1-carboxylic acid

trans-(1R,3R)-2,2-dimethyl-3-[(2-oxochromen-6-yl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 95389345) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dimethyl-3-[(2-oxochromen-6-yl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-2,2-dimethyl-3-[(2-oxochromen-6-yl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID95389345
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Nametrans-(1R,3R)-2,2-dimethyl-3-[(2-oxochromen-6-yl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@H]1C(=O)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C16H15NO5/c1-16(2)12(13(16)15(20)21)14(19)17-9-4-5-10-8(7-9)3-6-11(18)22-10/h3-7,12-13H,1-2H3,(H,17,19)(H,20,21)/t12-,13-/m0/s1
InChIKeyOKAMFMVXEIERJY-STQMWFEESA-N
XLogP2.09
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze trans-(1R,3R)-2,2-dimethyl-3-[(2-oxochromen-6-yl)carbamoyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-2,2-dimethyl-3-[(2-oxochromen-6-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-2,2-dimethyl-3-[(2-oxochromen-6-yl)carbamoyl]cyclopropane-1-carboxylic acid (CID 95389345) is trans-(1R,3R)-2,2-dimethyl-3-[(2-oxochromen-6-yl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-2,2-dimethyl-3-[(2-oxochromen-6-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-2,2-dimethyl-3-[(2-oxochromen-6-yl)carbamoyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@H]1C(=O)Nc1ccc2oc(=O)ccc2c1.
What is the InChIKey of trans-(1R,3R)-2,2-dimethyl-3-[(2-oxochromen-6-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is OKAMFMVXEIERJY-STQMWFEESA-N. The full InChI is InChI=1S/C16H15NO5/c1-16(2)12(13(16)15(20)21)14(19)17-9-4-5-10-8(7-9)3-6-11(18)22-10/h3-7,12-13H,1-2H3,(H,17,19)(H,20,21)/t12-,13-/m0/s1.
What are the key properties of trans-(1R,3R)-2,2-dimethyl-3-[(2-oxochromen-6-yl)carbamoyl]cyclopropane-1-carboxylic acid?
trans-(1R,3R)-2,2-dimethyl-3-[(2-oxochromen-6-yl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 301.30 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-2,2-dimethyl-3-[(2-oxochromen-6-yl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 95389345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).