1-[(3S)-oxan-3-yl]-4-propylpiperidine-4-carboxylic acid

C14H25NO3 — CID 164634213

IUPAC1-[(3S)-oxan-3-yl]-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN([C@H]2CCCOC2)CC1
InChIInChI=1S/C14H25NO3/c1-2-5-14(13(16)17)6-8-15(9-7-14)12-4-3-10-18-11-12/h12H,2-11H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyCLNKTXRLOVBMTE-LBPRGKRZSA-N
MW255.36 g/mol
LogP2.13
Rot. Bonds4

About 1-[(3S)-oxan-3-yl]-4-propylpiperidine-4-carboxylic acid

1-[(3S)-oxan-3-yl]-4-propylpiperidine-4-carboxylic acid (PubChem CID 164634213) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-[(3S)-oxan-3-yl]-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3S)-oxan-3-yl]-4-propylpiperidine-4-carboxylic acid
PubChem CID164634213
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name1-[(3S)-oxan-3-yl]-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN([C@H]2CCCOC2)CC1
InChIInChI=1S/C14H25NO3/c1-2-5-14(13(16)17)6-8-15(9-7-14)12-4-3-10-18-11-12/h12H,2-11H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyCLNKTXRLOVBMTE-LBPRGKRZSA-N
XLogP2.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-oxan-3-yl]-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(3S)-oxan-3-yl]-4-propylpiperidine-4-carboxylic acid (CID 164634213) is 1-[(3S)-oxan-3-yl]-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3S)-oxan-3-yl]-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3S)-oxan-3-yl]-4-propylpiperidine-4-carboxylic acid is CCCC1(C(=O)O)CCN([C@H]2CCCOC2)CC1.
What is the InChIKey of 1-[(3S)-oxan-3-yl]-4-propylpiperidine-4-carboxylic acid?
The InChIKey is CLNKTXRLOVBMTE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H25NO3/c1-2-5-14(13(16)17)6-8-15(9-7-14)12-4-3-10-18-11-12/h12H,2-11H2,1H3,(H,16,17)/t12-/m0/s1.
What are the key properties of 1-[(3S)-oxan-3-yl]-4-propylpiperidine-4-carboxylic acid?
1-[(3S)-oxan-3-yl]-4-propylpiperidine-4-carboxylic acid has a molecular weight of 255.36 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-oxan-3-yl]-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 164634213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).