(3R,4S)-3-ethoxycarbonyl-4-(1-phenylethylamino)piperidine-1-carboxylic acid

C17H24N2O4 — CID 170313768

IUPAC(3R,4S)-3-ethoxycarbonyl-4-(1-phenylethylamino)piperidine-1-carboxylic acid
SMILESCCOC(=O)[C@@H]1CN(C(=O)O)CC[C@@H]1NC(C)c1ccccc1
InChIInChI=1S/C17H24N2O4/c1-3-23-16(20)14-11-19(17(21)22)10-9-15(14)18-12(2)13-7-5-4-6-8-13/h4-8,12,14-15,18H,3,9-11H2,1-2H3,(H,21,22)/t12?,14-,15+/m1/s1
InChIKeyWNYKEUWXJBJOPA-UCWKZMIHSA-N
MW320.39 g/mol
LogP2.27
Rot. Bonds5

About (3R,4S)-3-ethoxycarbonyl-4-(1-phenylethylamino)piperidine-1-carboxylic acid

(3R,4S)-3-ethoxycarbonyl-4-(1-phenylethylamino)piperidine-1-carboxylic acid (PubChem CID 170313768) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is (3R,4S)-3-ethoxycarbonyl-4-(1-phenylethylamino)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-ethoxycarbonyl-4-(1-phenylethylamino)piperidine-1-carboxylic acid
PubChem CID170313768
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name(3R,4S)-3-ethoxycarbonyl-4-(1-phenylethylamino)piperidine-1-carboxylic acid
SMILESCCOC(=O)[C@@H]1CN(C(=O)O)CC[C@@H]1NC(C)c1ccccc1
InChIInChI=1S/C17H24N2O4/c1-3-23-16(20)14-11-19(17(21)22)10-9-15(14)18-12(2)13-7-5-4-6-8-13/h4-8,12,14-15,18H,3,9-11H2,1-2H3,(H,21,22)/t12?,14-,15+/m1/s1
InChIKeyWNYKEUWXJBJOPA-UCWKZMIHSA-N
XLogP2.27
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4S)-3-ethoxycarbonyl-4-[[(1S)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid
CID 91490093
3-(hydroxymethyl)-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylic acid
CID 170313821
cis-(1S,2S)-2-ethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-amine;trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate
CID 159534838
ethyl (3R,4S)-3-methoxy-4-(1-phenylethylamino)piperidine-1-carboxylate
CID 67914576
ethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate
CID 86708998
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[(1S)-1-phenylethyl]amino]piperidine-1,3-dicarboxylate
CID 58745527
4-(1-phenylethylamino)piperidine-1-carboxylic acid
CID 152567393
ethyl 2-oxo-3-(1-phenylethylamino)piperidine-4-carboxylate
CID 70594026
ethyl 4-(1-phenylethylcarbamoyl)piperidine-1-carboxylate
CID 46798149
ethyl 2-[[cyclopropyl(phenyl)methyl]amino]cyclohexane-1-carboxylate
CID 57012477
[(3S,4R)-3-ethoxycarbonyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid
CID 59016650
ethyl (1R)-2-[[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate;methane;trans-(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;hydrochloride
CID 158882423

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-ethoxycarbonyl-4-(1-phenylethylamino)piperidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-3-ethoxycarbonyl-4-(1-phenylethylamino)piperidine-1-carboxylic acid (CID 170313768) is (3R,4S)-3-ethoxycarbonyl-4-(1-phenylethylamino)piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-ethoxycarbonyl-4-(1-phenylethylamino)piperidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-3-ethoxycarbonyl-4-(1-phenylethylamino)piperidine-1-carboxylic acid is CCOC(=O)[C@@H]1CN(C(=O)O)CC[C@@H]1NC(C)c1ccccc1.
What is the InChIKey of (3R,4S)-3-ethoxycarbonyl-4-(1-phenylethylamino)piperidine-1-carboxylic acid?
The InChIKey is WNYKEUWXJBJOPA-UCWKZMIHSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-3-23-16(20)14-11-19(17(21)22)10-9-15(14)18-12(2)13-7-5-4-6-8-13/h4-8,12,14-15,18H,3,9-11H2,1-2H3,(H,21,22)/t12?,14-,15+/m1/s1.
What are the key properties of (3R,4S)-3-ethoxycarbonyl-4-(1-phenylethylamino)piperidine-1-carboxylic acid?
(3R,4S)-3-ethoxycarbonyl-4-(1-phenylethylamino)piperidine-1-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-ethoxycarbonyl-4-(1-phenylethylamino)piperidine-1-carboxylic acid is sourced from PubChem (CID 170313768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).