(3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C13H23NO4 — CID 156875278

IUPAC(3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC[C@@H]1CN(C(=O)OC(C)(C)C)CCC1C(=O)O
InChIInChI=1S/C13H23NO4/c1-5-9-8-14(7-6-10(9)11(15)16)12(17)18-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,16)/t9-,10?/m1/s1
InChIKeyZHNRMPVNPLUHLK-YHMJZVADSA-N
MW257.33 g/mol
LogP2.35
Rot. Bonds2

About (3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

(3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 156875278) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
PubChem CID156875278
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC[C@@H]1CN(C(=O)OC(C)(C)C)CCC1C(=O)O
InChIInChI=1S/C13H23NO4/c1-5-9-8-14(7-6-10(9)11(15)16)12(17)18-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,16)/t9-,10?/m1/s1
InChIKeyZHNRMPVNPLUHLK-YHMJZVADSA-N
XLogP2.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylpiperidine-4-carboxylic acid
CID 84809403
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 58557112
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,4-dicarboxylic acid
CID 20599053
tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;hydrochloride
CID 127264231
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidine-4-carboxylic acid
CID 124669202
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-3-carboxylic acid
CID 154575280
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azetidine-3-carboxylic acid
CID 44828647
tert-butyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate
CID 131189995
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl 3-amino-4-ethoxypiperidine-1-carboxylate
CID 75355534
tert-butyl (3S,4R)-4-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 121229157

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of (3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 156875278) is (3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for (3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for (3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CC[C@@H]1CN(C(=O)OC(C)(C)C)CCC1C(=O)O.
What is the InChIKey of (3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is ZHNRMPVNPLUHLK-YHMJZVADSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-9-8-14(7-6-10(9)11(15)16)12(17)18-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,16)/t9-,10?/m1/s1.
What are the key properties of (3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
(3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 156875278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).