trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid

C15H18O4 — CID 68554309

IUPACtrans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCC[C@H](C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H18O4/c16-14(17)12-7-4-8-13(9-12)15(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,16,17)/t12-,13-/m0/s1
InChIKeyDISNBDGHYXAJQV-STQMWFEESA-N
MW262.30 g/mol
LogP2.62
Rot. Bonds4

About trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid

trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 68554309) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
PubChem CID68554309
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Nametrans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCC[C@H](C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H18O4/c16-14(17)12-7-4-8-13(9-12)15(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,16,17)/t12-,13-/m0/s1
InChIKeyDISNBDGHYXAJQV-STQMWFEESA-N
XLogP2.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 69436465
benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate
CID 59011020
cis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid
CID 158241245
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
benzyl (2S)-2-methylpiperidine-4-carboxylate
CID 58583746
benzyl 3-methoxycyclopentane-1-carboxylate
CID 175265399
cis-benzyl (1S,2R)-2-aminocyclopentane-1-carboxylate;hydrochloride
CID 163396077
cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 124632395
benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040
benzyl 3-(propan-2-ylideneamino)cyclopentane-1-carboxylate
CID 23533654

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid (CID 68554309) is trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCC[C@H](C(=O)OCc2ccccc2)C1.
What is the InChIKey of trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is DISNBDGHYXAJQV-STQMWFEESA-N. The full InChI is InChI=1S/C15H18O4/c16-14(17)12-7-4-8-13(9-12)15(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,16,17)/t12-,13-/m0/s1.
What are the key properties of trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 262.30 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 68554309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).