[(3R)-3-[(R)-amino-(N-propanoylanilino)methyl]piperidin-1-yl] benzoate

C22H27N3O3 — CID 159212051

IUPAC[(3R)-3-[(R)-amino-(N-propanoylanilino)methyl]piperidin-1-yl] benzoate
SMILESCCC(=O)N(c1ccccc1)[C@@H](N)[C@@H]1CCCN(OC(=O)c2ccccc2)C1
InChIInChI=1S/C22H27N3O3/c1-2-20(26)25(19-13-7-4-8-14-19)21(23)18-12-9-15-24(16-18)28-22(27)17-10-5-3-6-11-17/h3-8,10-11,13-14,18,21H,2,9,12,15-16,23H2,1H3/t18-,21-/m1/s1
InChIKeyKQPNNOAHJZCYKJ-WIYYLYMNSA-N
MW381.48 g/mol
LogP3.20
Rot. Bonds6

About [(3R)-3-[(R)-amino-(N-propanoylanilino)methyl]piperidin-1-yl] benzoate

[(3R)-3-[(R)-amino-(N-propanoylanilino)methyl]piperidin-1-yl] benzoate (PubChem CID 159212051) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is [(3R)-3-[(R)-amino-(N-propanoylanilino)methyl]piperidin-1-yl] benzoate.

Molecular Properties

Compound Name[(3R)-3-[(R)-amino-(N-propanoylanilino)methyl]piperidin-1-yl] benzoate
PubChem CID159212051
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name[(3R)-3-[(R)-amino-(N-propanoylanilino)methyl]piperidin-1-yl] benzoate
SMILESCCC(=O)N(c1ccccc1)[C@@H](N)[C@@H]1CCCN(OC(=O)c2ccccc2)C1
InChIInChI=1S/C22H27N3O3/c1-2-20(26)25(19-13-7-4-8-14-19)21(23)18-12-9-15-24(16-18)28-22(27)17-10-5-3-6-11-17/h3-8,10-11,13-14,18,21H,2,9,12,15-16,23H2,1H3/t18-,21-/m1/s1
InChIKeyKQPNNOAHJZCYKJ-WIYYLYMNSA-N
XLogP3.20
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(R)-amino-(N-propanoylanilino)methyl]piperidin-1-yl] benzoate?
The IUPAC name of [(3R)-3-[(R)-amino-(N-propanoylanilino)methyl]piperidin-1-yl] benzoate (CID 159212051) is [(3R)-3-[(R)-amino-(N-propanoylanilino)methyl]piperidin-1-yl] benzoate.
What is the SMILES notation for [(3R)-3-[(R)-amino-(N-propanoylanilino)methyl]piperidin-1-yl] benzoate?
The canonical SMILES for [(3R)-3-[(R)-amino-(N-propanoylanilino)methyl]piperidin-1-yl] benzoate is CCC(=O)N(c1ccccc1)[C@@H](N)[C@@H]1CCCN(OC(=O)c2ccccc2)C1.
What is the InChIKey of [(3R)-3-[(R)-amino-(N-propanoylanilino)methyl]piperidin-1-yl] benzoate?
The InChIKey is KQPNNOAHJZCYKJ-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-2-20(26)25(19-13-7-4-8-14-19)21(23)18-12-9-15-24(16-18)28-22(27)17-10-5-3-6-11-17/h3-8,10-11,13-14,18,21H,2,9,12,15-16,23H2,1H3/t18-,21-/m1/s1.
What are the key properties of [(3R)-3-[(R)-amino-(N-propanoylanilino)methyl]piperidin-1-yl] benzoate?
[(3R)-3-[(R)-amino-(N-propanoylanilino)methyl]piperidin-1-yl] benzoate has a molecular weight of 381.48 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(R)-amino-(N-propanoylanilino)methyl]piperidin-1-yl] benzoate is sourced from PubChem (CID 159212051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).