4-(3-azaspiro[5.5]undecan-3-yl)-2-chlorobenzoic acid

C17H22ClNO2 — CID 63514704

IUPAC4-(3-azaspiro[5.5]undecan-3-yl)-2-chlorobenzoic acid
SMILESO=C(O)c1ccc(N2CCC3(CCCCC3)CC2)cc1Cl
InChIInChI=1S/C17H22ClNO2/c18-15-12-13(4-5-14(15)16(20)21)19-10-8-17(9-11-19)6-2-1-3-7-17/h4-5,12H,1-3,6-11H2,(H,20,21)
InChIKeyIPNNGJAATOUORU-UHFFFAOYSA-N
MW307.82 g/mol
LogP4.59
Rot. Bonds2

About 4-(3-azaspiro[5.5]undecan-3-yl)-2-chlorobenzoic acid

4-(3-azaspiro[5.5]undecan-3-yl)-2-chlorobenzoic acid (PubChem CID 63514704) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is 4-(3-azaspiro[5.5]undecan-3-yl)-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-(3-azaspiro[5.5]undecan-3-yl)-2-chlorobenzoic acid
PubChem CID63514704
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name4-(3-azaspiro[5.5]undecan-3-yl)-2-chlorobenzoic acid
SMILESO=C(O)c1ccc(N2CCC3(CCCCC3)CC2)cc1Cl
InChIInChI=1S/C17H22ClNO2/c18-15-12-13(4-5-14(15)16(20)21)19-10-8-17(9-11-19)6-2-1-3-7-17/h4-5,12H,1-3,6-11H2,(H,20,21)
InChIKeyIPNNGJAATOUORU-UHFFFAOYSA-N
XLogP4.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-azaspiro[5.5]undecan-3-yl)-2-chlorobenzoic acid?
The IUPAC name of 4-(3-azaspiro[5.5]undecan-3-yl)-2-chlorobenzoic acid (CID 63514704) is 4-(3-azaspiro[5.5]undecan-3-yl)-2-chlorobenzoic acid.
What is the SMILES notation for 4-(3-azaspiro[5.5]undecan-3-yl)-2-chlorobenzoic acid?
The canonical SMILES for 4-(3-azaspiro[5.5]undecan-3-yl)-2-chlorobenzoic acid is O=C(O)c1ccc(N2CCC3(CCCCC3)CC2)cc1Cl.
What is the InChIKey of 4-(3-azaspiro[5.5]undecan-3-yl)-2-chlorobenzoic acid?
The InChIKey is IPNNGJAATOUORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c18-15-12-13(4-5-14(15)16(20)21)19-10-8-17(9-11-19)6-2-1-3-7-17/h4-5,12H,1-3,6-11H2,(H,20,21).
What are the key properties of 4-(3-azaspiro[5.5]undecan-3-yl)-2-chlorobenzoic acid?
4-(3-azaspiro[5.5]undecan-3-yl)-2-chlorobenzoic acid has a molecular weight of 307.82 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azaspiro[5.5]undecan-3-yl)-2-chlorobenzoic acid is sourced from PubChem (CID 63514704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).