4-[1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]piperidin-4-yl]benzoic acid

C22H29NO4 — CID 146521616

IUPAC4-[1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]piperidin-4-yl]benzoic acid
SMILESCC(=O)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(C(=O)O)cc3)CC2)CO1
InChIInChI=1S/C22H29NO4/c1-15(24)22(19-6-7-19)11-8-20(14-27-22)23-12-9-17(10-13-23)16-2-4-18(5-3-16)21(25)26/h2-5,17,19-20H,6-14H2,1H3,(H,25,26)/t20-,22-/m1/s1
InChIKeyQRXMGDBVRLGOOX-IFMALSPDSA-N
MW371.48 g/mol
LogP3.48
Rot. Bonds5

About 4-[1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]piperidin-4-yl]benzoic acid

4-[1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]piperidin-4-yl]benzoic acid (PubChem CID 146521616) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is 4-[1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]piperidin-4-yl]benzoic acid
PubChem CID146521616
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name4-[1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]piperidin-4-yl]benzoic acid
SMILESCC(=O)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(C(=O)O)cc3)CC2)CO1
InChIInChI=1S/C22H29NO4/c1-15(24)22(19-6-7-19)11-8-20(14-27-22)23-12-9-17(10-13-23)16-2-4-18(5-3-16)21(25)26/h2-5,17,19-20H,6-14H2,1H3,(H,25,26)/t20-,22-/m1/s1
InChIKeyQRXMGDBVRLGOOX-IFMALSPDSA-N
XLogP3.48
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]piperidin-4-yl]benzoic acid?
The IUPAC name of 4-[1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]piperidin-4-yl]benzoic acid (CID 146521616) is 4-[1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]piperidin-4-yl]benzoic acid is CC(=O)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(C(=O)O)cc3)CC2)CO1.
What is the InChIKey of 4-[1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]piperidin-4-yl]benzoic acid?
The InChIKey is QRXMGDBVRLGOOX-IFMALSPDSA-N. The full InChI is InChI=1S/C22H29NO4/c1-15(24)22(19-6-7-19)11-8-20(14-27-22)23-12-9-17(10-13-23)16-2-4-18(5-3-16)21(25)26/h2-5,17,19-20H,6-14H2,1H3,(H,25,26)/t20-,22-/m1/s1.
What are the key properties of 4-[1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]piperidin-4-yl]benzoic acid?
4-[1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]piperidin-4-yl]benzoic acid has a molecular weight of 371.48 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 146521616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).