(3S,5S)-5-(4-methylpiperidin-1-yl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid

C20H28N2O4 — CID 125458380

IUPAC(3S,5S)-5-(4-methylpiperidin-1-yl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
SMILESCC1CCN([C@H]2C[C@H](C(=O)O)CN(C(=O)OCc3ccccc3)C2)CC1
InChIInChI=1S/C20H28N2O4/c1-15-7-9-21(10-8-15)18-11-17(19(23)24)12-22(13-18)20(25)26-14-16-5-3-2-4-6-16/h2-6,15,17-18H,7-14H2,1H3,(H,23,24)/t17-,18-/m0/s1
InChIKeyXOOYJXCZQCNMMX-ROUUACIJSA-N
MW360.45 g/mol
LogP2.83
Rot. Bonds4

About (3S,5S)-5-(4-methylpiperidin-1-yl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid

(3S,5S)-5-(4-methylpiperidin-1-yl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid (PubChem CID 125458380) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is (3S,5S)-5-(4-methylpiperidin-1-yl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-5-(4-methylpiperidin-1-yl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
PubChem CID125458380
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(3S,5S)-5-(4-methylpiperidin-1-yl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
SMILESCC1CCN([C@H]2C[C@H](C(=O)O)CN(C(=O)OCc3ccccc3)C2)CC1
InChIInChI=1S/C20H28N2O4/c1-15-7-9-21(10-8-15)18-11-17(19(23)24)12-22(13-18)20(25)26-14-16-5-3-2-4-6-16/h2-6,15,17-18H,7-14H2,1H3,(H,23,24)/t17-,18-/m0/s1
InChIKeyXOOYJXCZQCNMMX-ROUUACIJSA-N
XLogP2.83
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-phenylmethoxycarbonylazetidin-3-yl)azetidine-3-carboxylic acid
CID 45072504
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
(3R,5S)-5-methoxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 58284767
(3R,5S)-5-(dimethylamino)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 125458452
(3R,5S)-5-acetyloxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 124650170
benzyl (3R,5R)-3-amino-5-methylpiperidine-1-carboxylate;hydrochloride
CID 67386202
(2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid
CID 70469193
benzyl 3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidine-1-carboxylate
CID 118162425
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89439878
benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate
CID 125117165
benzyl 4-(4-methoxypiperidin-1-yl)piperidine-1-carboxylate
CID 69040986

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(4-methylpiperidin-1-yl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,5S)-5-(4-methylpiperidin-1-yl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid (CID 125458380) is (3S,5S)-5-(4-methylpiperidin-1-yl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-5-(4-methylpiperidin-1-yl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,5S)-5-(4-methylpiperidin-1-yl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid is CC1CCN([C@H]2C[C@H](C(=O)O)CN(C(=O)OCc3ccccc3)C2)CC1.
What is the InChIKey of (3S,5S)-5-(4-methylpiperidin-1-yl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The InChIKey is XOOYJXCZQCNMMX-ROUUACIJSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-15-7-9-21(10-8-15)18-11-17(19(23)24)12-22(13-18)20(25)26-14-16-5-3-2-4-6-16/h2-6,15,17-18H,7-14H2,1H3,(H,23,24)/t17-,18-/m0/s1.
What are the key properties of (3S,5S)-5-(4-methylpiperidin-1-yl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
(3S,5S)-5-(4-methylpiperidin-1-yl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid has a molecular weight of 360.45 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(4-methylpiperidin-1-yl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 125458380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).