cis-(1R,3S)-3-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid

C14H23NO4 — CID 98548476

IUPACcis-(1R,3S)-3-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@H](C(=O)NCC[C@@H]2CCCO2)C1
InChIInChI=1S/C14H23NO4/c16-13(15-7-6-12-5-2-8-19-12)10-3-1-4-11(9-10)14(17)18/h10-12H,1-9H2,(H,15,16)(H,17,18)/t10-,11+,12-/m0/s1
InChIKeyRMMPPVTUQSETLP-TUAOUCFPSA-N
MW269.34 g/mol
LogP1.56
Rot. Bonds5

About cis-(1R,3S)-3-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid

cis-(1R,3S)-3-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 98548476) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is cis-(1R,3S)-3-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID98548476
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namecis-(1R,3S)-3-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@H](C(=O)NCC[C@@H]2CCCO2)C1
InChIInChI=1S/C14H23NO4/c16-13(15-7-6-12-5-2-8-19-12)10-3-1-4-11(9-10)14(17)18/h10-12H,1-9H2,(H,15,16)(H,17,18)/t10-,11+,12-/m0/s1
InChIKeyRMMPPVTUQSETLP-TUAOUCFPSA-N
XLogP1.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 98548476) is cis-(1R,3S)-3-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCC[C@H](C(=O)NCC[C@@H]2CCCO2)C1.
What is the InChIKey of cis-(1R,3S)-3-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is RMMPPVTUQSETLP-TUAOUCFPSA-N. The full InChI is InChI=1S/C14H23NO4/c16-13(15-7-6-12-5-2-8-19-12)10-3-1-4-11(9-10)14(17)18/h10-12H,1-9H2,(H,15,16)(H,17,18)/t10-,11+,12-/m0/s1.
What are the key properties of cis-(1R,3S)-3-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,3S)-3-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 98548476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).