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

C14H23NO4 — CID 98548477

IUPACtrans-(1R,3R)-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+/m1/s1
InChIKeyRMMPPVTUQSETLP-UTUOFQBUSA-N
MW269.34 g/mol
LogP1.56
Rot. Bonds5

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

trans-(1R,3R)-3-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 98548477) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is trans-(1R,3R)-3-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID98548477
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nametrans-(1R,3R)-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+/m1/s1
InChIKeyRMMPPVTUQSETLP-UTUOFQBUSA-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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Related Compounds

3-[2-(Oxolan-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 55235019
3-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63834440
3-[2-(2,2-Difluoroethoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 105920868
cis-(1R,3S)-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 129376683
trans-(1R,3R)-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 129376684
trans-(1S,3S)-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 129376685
cis-(1S,3R)-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 129376686
cis-(1S,3R)-5-(ethylcarbamoyl)cyclohexane-1,3-dicarboxylic acid
CID 57807293
2-(Cyclohexylmethyl)-3-oxo-3-(oxolan-2-ylmethylamino)propanoic acid
CID 69476209
(3S)-5-(ethylcarbamoyl)cyclohexane-1,3-dicarboxylic acid
CID 70985200
3,5-Bis[6-[bis(6-octan-2-yloxy-6-oxohexyl)amino]hexylcarbamoyl]cyclohexane-1-carboxylic acid
CID 166484662
2-[1-[2-(3-Ethoxypropylamino)-2-oxoethyl]cyclohexyl]acetic acid
CID 43235027

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 98548477) is trans-(1R,3R)-3-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-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 trans-(1R,3R)-3-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is RMMPPVTUQSETLP-UTUOFQBUSA-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+/m1/s1.
What are the key properties of trans-(1R,3R)-3-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
trans-(1R,3R)-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 trans-(1R,3R)-3-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 98548477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).