trans-(1S,2S)-2-(4-phenylmethoxycarbonylpiperazin-1-ium-1-yl)cyclohexane-1-carboxylic acid

C19H27N2O4+ — CID 59991971

IUPACtrans-(1S,2S)-2-(4-phenylmethoxycarbonylpiperazin-1-ium-1-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1[NH+]1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H26N2O4/c22-18(23)16-8-4-5-9-17(16)20-10-12-21(13-11-20)19(24)25-14-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2,(H,22,23)/p+1/t16-,17-/m0/s1
InChIKeyVDBVWRJNCRHRIU-IRXDYDNUSA-O
MW347.44 g/mol
LogP1.17
Rot. Bonds4

About trans-(1S,2S)-2-(4-phenylmethoxycarbonylpiperazin-1-ium-1-yl)cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-(4-phenylmethoxycarbonylpiperazin-1-ium-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 59991971) has the molecular formula C19H27N2O4+ and a molecular weight of 347.44 g/mol. Its IUPAC name is trans-(1S,2S)-2-(4-phenylmethoxycarbonylpiperazin-1-ium-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(4-phenylmethoxycarbonylpiperazin-1-ium-1-yl)cyclohexane-1-carboxylic acid
PubChem CID59991971
Molecular FormulaC19H27N2O4+
Molecular Weight347.44 g/mol
Exact Mass347.20
IUPAC Nametrans-(1S,2S)-2-(4-phenylmethoxycarbonylpiperazin-1-ium-1-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1[NH+]1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H26N2O4/c22-18(23)16-8-4-5-9-17(16)20-10-12-21(13-11-20)19(24)25-14-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2,(H,22,23)/p+1/t16-,17-/m0/s1
InChIKeyVDBVWRJNCRHRIU-IRXDYDNUSA-O
XLogP1.17
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl piperidine-1-carboxylate
CID 158057698
benzyl aziridine-1-carboxylate;silane
CID 158496499
trans-(1R,2R)-2-(4-phenylmethoxycarbonylpiperazin-1-yl)cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 173210055
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
dibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride
CID 172851166
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(4-phenylmethoxycarbonylpiperazin-1-ium-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-(4-phenylmethoxycarbonylpiperazin-1-ium-1-yl)cyclohexane-1-carboxylic acid (CID 59991971) is trans-(1S,2S)-2-(4-phenylmethoxycarbonylpiperazin-1-ium-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-(4-phenylmethoxycarbonylpiperazin-1-ium-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-(4-phenylmethoxycarbonylpiperazin-1-ium-1-yl)cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@@H]1[NH+]1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of trans-(1S,2S)-2-(4-phenylmethoxycarbonylpiperazin-1-ium-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is VDBVWRJNCRHRIU-IRXDYDNUSA-O. The full InChI is InChI=1S/C19H26N2O4/c22-18(23)16-8-4-5-9-17(16)20-10-12-21(13-11-20)19(24)25-14-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2,(H,22,23)/p+1/t16-,17-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(4-phenylmethoxycarbonylpiperazin-1-ium-1-yl)cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-(4-phenylmethoxycarbonylpiperazin-1-ium-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 347.44 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(4-phenylmethoxycarbonylpiperazin-1-ium-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59991971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).