(3R,5S)-5-(dimethylamino)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid

C16H22N2O4 — CID 125458452

IUPAC(3R,5S)-5-(dimethylamino)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
SMILESCN(C)[C@H]1C[C@@H](C(=O)O)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H22N2O4/c1-17(2)14-8-13(15(19)20)9-18(10-14)16(21)22-11-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H,19,20)/t13-,14+/m1/s1
InChIKeyXTEJVDAWGNXLPP-KGLIPLIRSA-N
MW306.36 g/mol
LogP1.66
Rot. Bonds4

About (3R,5S)-5-(dimethylamino)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid

(3R,5S)-5-(dimethylamino)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid (PubChem CID 125458452) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (3R,5S)-5-(dimethylamino)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-(dimethylamino)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
PubChem CID125458452
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(3R,5S)-5-(dimethylamino)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
SMILESCN(C)[C@H]1C[C@@H](C(=O)O)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H22N2O4/c1-17(2)14-8-13(15(19)20)9-18(10-14)16(21)22-11-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H,19,20)/t13-,14+/m1/s1
InChIKeyXTEJVDAWGNXLPP-KGLIPLIRSA-N
XLogP1.66
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5S)-5-methoxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 58284767
(3R,5S)-5-acetyloxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 124650170
1-(1-phenylmethoxycarbonylazetidin-3-yl)azetidine-3-carboxylic acid
CID 45072504
(3S,5S)-5-(4-methylpiperidin-1-yl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 125458380
2-[methyl-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66563946
benzyl 4-(dimethylamino)azepane-1-carboxylate
CID 59598099
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89439878
3,3-dimethyl-1-phenylmethoxycarbonyl-1,3-azasilinane-5-carboxylic acid
CID 167736345
benzyl 3-[iodo(phenyl)carbamoyl]azetidine-1-carboxylate
CID 87407693

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(dimethylamino)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-(dimethylamino)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid (CID 125458452) is (3R,5S)-5-(dimethylamino)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-(dimethylamino)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-(dimethylamino)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid is CN(C)[C@H]1C[C@@H](C(=O)O)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of (3R,5S)-5-(dimethylamino)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The InChIKey is XTEJVDAWGNXLPP-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-17(2)14-8-13(15(19)20)9-18(10-14)16(21)22-11-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H,19,20)/t13-,14+/m1/s1.
What are the key properties of (3R,5S)-5-(dimethylamino)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
(3R,5S)-5-(dimethylamino)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(dimethylamino)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 125458452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).