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

C14H15NO4 — CID 124590872

IUPAC1-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N[C@@H]2COc3ccccc3C2)CC1
InChIInChI=1S/C14H15NO4/c16-12(14(5-6-14)13(17)18)15-10-7-9-3-1-2-4-11(9)19-8-10/h1-4,10H,5-8H2,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyWIOFNHZOEKZANP-JTQLQIEISA-N
MW261.28 g/mol
LogP0.97
Rot. Bonds3

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

1-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 124590872) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID124590872
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name1-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N[C@@H]2COc3ccccc3C2)CC1
InChIInChI=1S/C14H15NO4/c16-12(14(5-6-14)13(17)18)15-10-7-9-3-1-2-4-11(9)19-8-10/h1-4,10H,5-8H2,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyWIOFNHZOEKZANP-JTQLQIEISA-N
XLogP0.97
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 ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-3,4-dihydro-2H-chromen-3-yl]benzamide
CID 93499192
trans-(1R,2R)-2-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125131901
N-(3,4-dihydro-2H-chromen-3-yl)-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120623702
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
1-(3,4-dihydro-2H-chromen-3-yl)-3-propylurea
CID 46357538
N-(3,4-dihydro-2H-chromen-3-yl)-4-(methylamino)butanamide;hydrochloride
CID 119734025
1-(3,4-difluorophenyl)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea
CID 92713549
1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-(4-fluorophenyl)urea
CID 92713508
N-(3,4-dihydro-2H-chromen-3-yl)-4-(dimethylamino)benzamide
CID 110751024
methyl 4-(3,4-dihydro-2H-chromen-3-ylamino)-4-oxobutanoate
CID 110751478
N-fluoro-3,4-dihydro-2H-chromen-3-amine
CID 141437976

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid (CID 124590872) is 1-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)N[C@@H]2COc3ccccc3C2)CC1.
What is the InChIKey of 1-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is WIOFNHZOEKZANP-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15NO4/c16-12(14(5-6-14)13(17)18)15-10-7-9-3-1-2-4-11(9)19-8-10/h1-4,10H,5-8H2,(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of 1-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid?
1-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 124590872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).