3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid

C19H24FNO4 — CID 120701748

IUPAC3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C(=O)NC[C@@H]2CCO[C@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C19H24FNO4/c20-16-6-4-12(5-7-16)17-15(8-9-25-17)11-21-18(22)13-2-1-3-14(10-13)19(23)24/h4-7,13-15,17H,1-3,8-11H2,(H,21,22)(H,23,24)/t13?,14?,15-,17-/m0/s1
InChIKeyZNVONTFNXFGOMT-NDTCATRNSA-N
MW349.40 g/mol
LogP2.91
Rot. Bonds5

About 3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid

3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120701748) has the molecular formula C19H24FNO4 and a molecular weight of 349.40 g/mol. Its IUPAC name is 3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120701748
Molecular FormulaC19H24FNO4
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C(=O)NC[C@@H]2CCO[C@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C19H24FNO4/c20-16-6-4-12(5-7-16)17-15(8-9-25-17)11-21-18(22)13-2-1-3-14(10-13)19(23)24/h4-7,13-15,17H,1-3,8-11H2,(H,21,22)(H,23,24)/t13?,14?,15-,17-/m0/s1
InChIKeyZNVONTFNXFGOMT-NDTCATRNSA-N
XLogP2.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-2-[[(2R,3S)-2-phenyloxolan-3-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 129402634
3-amino-N-[(2-phenyloxan-3-yl)methyl]cyclohexane-1-carboxamide
CID 119741497
1-[2-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120701746
(2S,4S)-2-methyl-N-[(2-phenyloxan-3-yl)methyl]piperidine-4-carboxamide;hydrochloride
CID 120624612
3-[2-(4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63790115
N-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methyl]-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 138031660
3-[(2,4-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783171
cis-(1S,3R)-3-[(3-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552932
1-[[(1R,2R)-2-methylcyclopropyl]methyl]-3-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]urea
CID 129336295
3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]-5-nitrobenzoic acid
CID 120701750
(3S)-1-acetyl-N-[[(2R,3S)-2-phenyloxolan-3-yl]methyl]pyrrolidine-3-carboxamide
CID 129400499
trans-(1R,3R)-3-(furan-2-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 124510443

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120701748) is 3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(C(=O)NC[C@@H]2CCO[C@H]2c2ccc(F)cc2)C1.
What is the InChIKey of 3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZNVONTFNXFGOMT-NDTCATRNSA-N. The full InChI is InChI=1S/C19H24FNO4/c20-16-6-4-12(5-7-16)17-15(8-9-25-17)11-21-18(22)13-2-1-3-14(10-13)19(23)24/h4-7,13-15,17H,1-3,8-11H2,(H,21,22)(H,23,24)/t13?,14?,15-,17-/m0/s1.
What are the key properties of 3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid?
3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 349.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120701748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).