4-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid

C17H21FN2O4 — CID 122014602

IUPAC4-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)NC1COc2ccc(F)cc2C1
InChIInChI=1S/C17H21FN2O4/c18-12-3-6-15-11(7-12)8-14(9-24-15)20-17(23)19-13-4-1-10(2-5-13)16(21)22/h3,6-7,10,13-14H,1-2,4-5,8-9H2,(H,21,22)(H2,19,20,23)
InChIKeyNAECPLKVGSUXIF-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.07
Rot. Bonds3

About 4-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid

4-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122014602) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is 4-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122014602
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Name4-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)NC1COc2ccc(F)cc2C1
InChIInChI=1S/C17H21FN2O4/c18-12-3-6-15-11(7-12)8-14(9-24-15)20-17(23)19-13-4-1-10(2-5-13)16(21)22/h3,6-7,10,13-14H,1-2,4-5,8-9H2,(H,21,22)(H2,19,20,23)
InChIKeyNAECPLKVGSUXIF-UHFFFAOYSA-N
XLogP2.07
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61182622
[1-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate
CID 167812670
4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122079192
1-benzyl-N-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-4-methylpiperidine-4-carboxamide
CID 126805018
1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-(4-fluorophenyl)urea
CID 92713508
4-[(3-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 155955393
4-[[2-(4-fluorophenyl)oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122009820
4-[[2-(3-fluorophenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 60808861
4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61190166
4-[(2-amino-5-fluorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 61160859
4-[[(3S)-oxolan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 166261092
4-[[cyclopentyl-[2-(3-fluorophenyl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024382

Frequently Asked Questions

What is the IUPAC name of 4-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 122014602) is 4-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid is O=C(NC1CCC(C(=O)O)CC1)NC1COc2ccc(F)cc2C1.
What is the InChIKey of 4-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is NAECPLKVGSUXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O4/c18-12-3-6-15-11(7-12)8-14(9-24-15)20-17(23)19-13-4-1-10(2-5-13)16(21)22/h3,6-7,10,13-14H,1-2,4-5,8-9H2,(H,21,22)(H2,19,20,23).
What are the key properties of 4-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
4-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 336.36 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122014602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).