1-[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

C14H21N3O3 — CID 110156412

IUPAC1-[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccn(CCC(=O)N2C[C@H](O)[C@]3(CCCO3)C2)n1
InChIInChI=1S/C14H21N3O3/c1-11-3-6-17(15-11)7-4-13(19)16-9-12(18)14(10-16)5-2-8-20-14/h3,6,12,18H,2,4-5,7-10H2,1H3/t12-,14-/m0/s1
InChIKeyALTOXNHRSBOKQE-JSGCOSHPSA-N
MW279.34 g/mol
LogP0.33
Rot. Bonds3

About 1-[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

1-[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (PubChem CID 110156412) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
PubChem CID110156412
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name1-[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccn(CCC(=O)N2C[C@H](O)[C@]3(CCCO3)C2)n1
InChIInChI=1S/C14H21N3O3/c1-11-3-6-17(15-11)7-4-13(19)16-9-12(18)14(10-16)5-2-8-20-14/h3,6,12,18H,2,4-5,7-10H2,1H3/t12-,14-/m0/s1
InChIKeyALTOXNHRSBOKQE-JSGCOSHPSA-N
XLogP0.33
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (CID 110156412) is 1-[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is Cc1ccn(CCC(=O)N2C[C@H](O)[C@]3(CCCO3)C2)n1.
What is the InChIKey of 1-[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The InChIKey is ALTOXNHRSBOKQE-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-11-3-6-17(15-11)7-4-13(19)16-9-12(18)14(10-16)5-2-8-20-14/h3,6,12,18H,2,4-5,7-10H2,1H3/t12-,14-/m0/s1.
What are the key properties of 1-[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
1-[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(3-methylpyrazol-1-yl)propan-1-one has a molecular weight of 279.34 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 110156412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).