3-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-methylpropanoic acid

C12H21NO4 — CID 106484520

IUPAC3-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-methylpropanoic acid
SMILESCCOC(=O)[C@@H]1CCCN(CC(C)C(=O)O)C1
InChIInChI=1S/C12H21NO4/c1-3-17-12(16)10-5-4-6-13(8-10)7-9(2)11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15)/t9?,10-/m1/s1
InChIKeyOZUHONFKJMPGOG-QVDQXJPCSA-N
MW243.30 g/mol
LogP0.98
Rot. Bonds5

About 3-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-methylpropanoic acid

3-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-methylpropanoic acid (PubChem CID 106484520) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-methylpropanoic acid
PubChem CID106484520
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-methylpropanoic acid
SMILESCCOC(=O)[C@@H]1CCCN(CC(C)C(=O)O)C1
InChIInChI=1S/C12H21NO4/c1-3-17-12(16)10-5-4-6-13(8-10)7-9(2)11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15)/t9?,10-/m1/s1
InChIKeyOZUHONFKJMPGOG-QVDQXJPCSA-N
XLogP0.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(3-amino-2-methylpropyl)piperidine-3-carboxylate
CID 63383012
ethyl (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylate
CID 28869444
ethyl 1-(2-hydroxybutyl)piperidine-3-carboxylate
CID 60885528
ethyl (3R)-1-(2,2-dimethoxyethyl)piperidine-3-carboxylate
CID 115538052
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetic acid
CID 52903753
ethyl 1-(3-amino-2-ethoxypropyl)piperidine-3-carboxylate
CID 63383208
ethyl (3S)-1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-3-carboxylate
CID 113330813
ethyl (3R)-1-(3-ethoxy-2-hydroxypropyl)piperidine-3-carboxylate
CID 81338320
ethyl (3R)-1-(cyclopropylmethyl)piperidine-3-carboxylate
CID 81338188
ethyl 1-[(E)-2-methylbut-2-enyl]piperidine-3-carboxylate
CID 44827929
ethyl (3R)-1-(2-fluoroethyl)piperidine-3-carboxylate
CID 81361898

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-methylpropanoic acid (CID 106484520) is 3-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-methylpropanoic acid is CCOC(=O)[C@@H]1CCCN(CC(C)C(=O)O)C1.
What is the InChIKey of 3-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-methylpropanoic acid?
The InChIKey is OZUHONFKJMPGOG-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-17-12(16)10-5-4-6-13(8-10)7-9(2)11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15)/t9?,10-/m1/s1.
What are the key properties of 3-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-methylpropanoic acid?
3-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-methylpropanoic acid has a molecular weight of 243.30 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 106484520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).