4-[[(2R,5S)-5-phenyloxolan-2-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid

C19H26N2O4 — CID 122014785

IUPAC4-[[(2R,5S)-5-phenyloxolan-2-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NC[C@H]1CC[C@@H](c2ccccc2)O1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C19H26N2O4/c22-18(23)14-6-8-15(9-7-14)21-19(24)20-12-16-10-11-17(25-16)13-4-2-1-3-5-13/h1-5,14-17H,6-12H2,(H,22,23)(H2,20,21,24)/t14?,15?,16-,17+/m1/s1
InChIKeyYTHOEFBPDJRZNM-BACDZXNISA-N
MW346.43 g/mol
LogP2.85
Rot. Bonds5

About 4-[[(2R,5S)-5-phenyloxolan-2-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid

4-[[(2R,5S)-5-phenyloxolan-2-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122014785) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-[[(2R,5S)-5-phenyloxolan-2-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2R,5S)-5-phenyloxolan-2-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122014785
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name4-[[(2R,5S)-5-phenyloxolan-2-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NC[C@H]1CC[C@@H](c2ccccc2)O1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C19H26N2O4/c22-18(23)14-6-8-15(9-7-14)21-19(24)20-12-16-10-11-17(25-16)13-4-2-1-3-5-13/h1-5,14-17H,6-12H2,(H,22,23)(H2,20,21,24)/t14?,15?,16-,17+/m1/s1
InChIKeyYTHOEFBPDJRZNM-BACDZXNISA-N
XLogP2.85
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-3-[[(1R,2S)-2-phenylcyclopropyl]methyl]urea
CID 97081607
4-[(1-phenylpiperidin-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122012468
4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61190166
4-[[(2R)-2-hydroxy-3-phenylpropyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122023942
4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 63309326
1-(2-hydroxyethyl)-3-(4-phenylcyclohexyl)urea
CID 110894206
4-[(2-phenylcyclopentyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122001828
4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 79381463
4-[2-(2-nitrophenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122003940
4-[[(4-hydroxycyclohexyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 79524947
4-[2-(3-methyl-2-pyridinyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122016458
4-[[1-(2-chlorophenyl)cyclopropyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122008314

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,5S)-5-phenyloxolan-2-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2R,5S)-5-phenyloxolan-2-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 122014785) is 4-[[(2R,5S)-5-phenyloxolan-2-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2R,5S)-5-phenyloxolan-2-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2R,5S)-5-phenyloxolan-2-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid is O=C(NC[C@H]1CC[C@@H](c2ccccc2)O1)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(2R,5S)-5-phenyloxolan-2-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is YTHOEFBPDJRZNM-BACDZXNISA-N. The full InChI is InChI=1S/C19H26N2O4/c22-18(23)14-6-8-15(9-7-14)21-19(24)20-12-16-10-11-17(25-16)13-4-2-1-3-5-13/h1-5,14-17H,6-12H2,(H,22,23)(H2,20,21,24)/t14?,15?,16-,17+/m1/s1.
What are the key properties of 4-[[(2R,5S)-5-phenyloxolan-2-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[[(2R,5S)-5-phenyloxolan-2-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,5S)-5-phenyloxolan-2-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122014785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).