3-[5-(ethoxycarbonylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid

C15H28N2O4 — CID 112543723

IUPAC3-[5-(ethoxycarbonylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid
SMILESCCOC(=O)NC1CC(CCC(=O)O)CN(CC(C)C)C1
InChIInChI=1S/C15H28N2O4/c1-4-21-15(20)16-13-7-12(5-6-14(18)19)9-17(10-13)8-11(2)3/h11-13H,4-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyIPXIFLXURJIMQR-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.94
Rot. Bonds7

About 3-[5-(ethoxycarbonylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid

3-[5-(ethoxycarbonylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid (PubChem CID 112543723) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-[5-(ethoxycarbonylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(ethoxycarbonylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid
PubChem CID112543723
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name3-[5-(ethoxycarbonylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid
SMILESCCOC(=O)NC1CC(CCC(=O)O)CN(CC(C)C)C1
InChIInChI=1S/C15H28N2O4/c1-4-21-15(20)16-13-7-12(5-6-14(18)19)9-17(10-13)8-11(2)3/h11-13H,4-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyIPXIFLXURJIMQR-UHFFFAOYSA-N
XLogP1.94
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(ethoxycarbonylamino)-5-(2-hydroxyethyl)piperidin-1-yl]propanoic acid
CID 112544123
ethyl N-[5-(1-hydroxyethyl)-1-(2-methylpropyl)piperidin-3-yl]carbamate
CID 112543725
methyl N-[5-ethyl-1-(2-methylpropyl)piperidin-3-yl]carbamate
CID 112543072
3-[5-(methoxycarbonylamino)-1-propylpiperidin-3-yl]propanoic acid
CID 112543061
methyl 3-[5-(ethoxycarbonylamino)-1-propylpiperidin-3-yl]propanoate
CID 112543702
ethyl N-(1,5-dipropylpiperidin-3-yl)carbamate
CID 112543689
benzyl N-[5-ethyl-1-(2-methylpropyl)piperidin-3-yl]carbamate
CID 112544957
ethyl N-(1,5-dibutylpiperidin-3-yl)carbamate
CID 112543731
3-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]propanoic acid
CID 112543531
2-[3-(cyclopropylmethyl)-5-(ethoxycarbonylamino)piperidin-1-yl]acetic acid
CID 112544134
3-[1-(cyclopropylmethyl)-5-(2-methylpropylamino)piperidin-3-yl]propanoic acid
CID 83994612
ethyl N-[1-(cyclopropylmethyl)-5-(3-hydroxypropyl)piperidin-3-yl]carbamate
CID 112544061

Frequently Asked Questions

What is the IUPAC name of 3-[5-(ethoxycarbonylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[5-(ethoxycarbonylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid (CID 112543723) is 3-[5-(ethoxycarbonylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-(ethoxycarbonylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[5-(ethoxycarbonylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid is CCOC(=O)NC1CC(CCC(=O)O)CN(CC(C)C)C1.
What is the InChIKey of 3-[5-(ethoxycarbonylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid?
The InChIKey is IPXIFLXURJIMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-4-21-15(20)16-13-7-12(5-6-14(18)19)9-17(10-13)8-11(2)3/h11-13H,4-10H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[5-(ethoxycarbonylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid?
3-[5-(ethoxycarbonylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid has a molecular weight of 300.40 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(ethoxycarbonylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 112543723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).