2-[(3S)-1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid

C15H21N3O3 — CID 99727858

IUPAC2-[(3S)-1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(c2cnn(CC3CC3)c(=O)c2)C1
InChIInChI=1S/C15H21N3O3/c19-14-7-13(8-16-18(14)10-11-3-4-11)17-5-1-2-12(9-17)6-15(20)21/h7-8,11-12H,1-6,9-10H2,(H,20,21)/t12-/m0/s1
InChIKeyXFJFWTPKVFQHPE-LBPRGKRZSA-N
MW291.35 g/mol
LogP1.34
Rot. Bonds5

About 2-[(3S)-1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid

2-[(3S)-1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid (PubChem CID 99727858) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[(3S)-1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid
PubChem CID99727858
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-[(3S)-1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(c2cnn(CC3CC3)c(=O)c2)C1
InChIInChI=1S/C15H21N3O3/c19-14-7-13(8-16-18(14)10-11-3-4-11)17-5-1-2-12(9-17)6-15(20)21/h7-8,11-12H,1-6,9-10H2,(H,20,21)/t12-/m0/s1
InChIKeyXFJFWTPKVFQHPE-LBPRGKRZSA-N
XLogP1.34
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid (CID 99727858) is 2-[(3S)-1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid is O=C(O)C[C@@H]1CCCN(c2cnn(CC3CC3)c(=O)c2)C1.
What is the InChIKey of 2-[(3S)-1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid?
The InChIKey is XFJFWTPKVFQHPE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N3O3/c19-14-7-13(8-16-18(14)10-11-3-4-11)17-5-1-2-12(9-17)6-15(20)21/h7-8,11-12H,1-6,9-10H2,(H,20,21)/t12-/m0/s1.
What are the key properties of 2-[(3S)-1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid has a molecular weight of 291.35 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 99727858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).