trans-(1R,2R)-2-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid

C14H15NO4 — CID 125131901

IUPACtrans-(1R,2R)-2-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C(=O)N[C@@H]1COc2ccccc2C1
InChIInChI=1S/C14H15NO4/c16-13(10-6-11(10)14(17)18)15-9-5-8-3-1-2-4-12(8)19-7-9/h1-4,9-11H,5-7H2,(H,15,16)(H,17,18)/t9-,10+,11+/m0/s1
InChIKeyOHOMHTGTMZDSTI-HBNTYKKESA-N
MW261.28 g/mol
LogP0.83
Rot. Bonds3

About trans-(1R,2R)-2-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125131901) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125131901
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Nametrans-(1R,2R)-2-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C(=O)N[C@@H]1COc2ccccc2C1
InChIInChI=1S/C14H15NO4/c16-13(10-6-11(10)14(17)18)15-9-5-8-3-1-2-4-12(8)19-7-9/h1-4,9-11H,5-7H2,(H,15,16)(H,17,18)/t9-,10+,11+/m0/s1
InChIKeyOHOMHTGTMZDSTI-HBNTYKKESA-N
XLogP0.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1R,2R)-2-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

2-amino-N-(3,4-dihydro-2H-chromen-3-yl)cyclopentane-1-carboxamide;hydrochloride
CID 119734023
N-[(3R)-3,4-dihydro-2H-chromen-3-yl]benzamide
CID 93499192
3-(3,4-dihydro-2H-chromene-3-carbonylamino)cyclopentane-1-carboxylic acid
CID 66030337
1-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124590872
9-amino-N-(3,4-dihydro-2H-chromen-3-yl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120985986
2-(3,4-dihydro-2H-chromene-3-carbonylamino)cyclopentane-1-carboxylic acid
CID 64814303
3-amino-N-(3,4-dihydro-2H-chromen-3-yl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119734033
(4S)-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-2-oxoimidazolidine-4-carboxamide
CID 97083464
N-(3,4-dihydro-2H-chromen-3-yl)morpholine-3-carboxamide;hydrochloride
CID 119734021
N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-methylbutanamide
CID 94466633
4-chloro-N-(3,4-dihydro-2H-chromen-3-yl)benzamide
CID 110751510
N-[(3R)-3,4-dihydro-2H-chromen-3-yl]-2-(methanesulfonamido)acetamide
CID 129368199

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid (CID 125131901) is trans-(1R,2R)-2-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1C(=O)N[C@@H]1COc2ccccc2C1.
What is the InChIKey of trans-(1R,2R)-2-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is OHOMHTGTMZDSTI-HBNTYKKESA-N. The full InChI is InChI=1S/C14H15NO4/c16-13(10-6-11(10)14(17)18)15-9-5-8-3-1-2-4-12(8)19-7-9/h1-4,9-11H,5-7H2,(H,15,16)(H,17,18)/t9-,10+,11+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125131901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).