9-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid

C31H39N3O4 — CID 174208682

IUPAC9-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid
SMILESO=C(O)N1CCC2(CCC(CN3CCN(C(=O)OCC4c5ccccc5-c5ccccc54)CC3)CC2)CC1
InChIInChI=1S/C31H39N3O4/c35-29(36)33-15-13-31(14-16-33)11-9-23(10-12-31)21-32-17-19-34(20-18-32)30(37)38-22-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-8,23,28H,9-22H2,(H,35,36)
InChIKeyPTRIZSAYYWZCEF-UHFFFAOYSA-N
MW517.67 g/mol
LogP5.50
Rot. Bonds4

About 9-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid

9-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid (PubChem CID 174208682) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is 9-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid.

Molecular Properties

Compound Name9-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid
PubChem CID174208682
Molecular FormulaC31H39N3O4
Molecular Weight517.67 g/mol
Exact Mass517.29
IUPAC Name9-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid
SMILESO=C(O)N1CCC2(CCC(CN3CCN(C(=O)OCC4c5ccccc5-c5ccccc54)CC3)CC2)CC1
InChIInChI=1S/C31H39N3O4/c35-29(36)33-15-13-31(14-16-33)11-9-23(10-12-31)21-32-17-19-34(20-18-32)30(37)38-22-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-8,23,28H,9-22H2,(H,35,36)
InChIKeyPTRIZSAYYWZCEF-UHFFFAOYSA-N
XLogP5.50
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate
CID 118275293
4-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 165179277
4-cyclopropyl-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 167725398
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]methylazanium
CID 7010657
4-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylpiperidine-1-carboxylic acid
CID 69359350
9H-fluoren-9-ylmethyl 4-carbonochloridoyl-4-phenylpiperidine-1-carboxylate
CID 59840495
4-cyano-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 154879025
9H-fluoren-9-ylmethyl 4-(hydroxymethyl)piperidine-1-carboxylate
CID 63310303
9H-fluoren-9-ylmethyl 4-benzylpiperidine-1-carboxylate
CID 102221470
1-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazine-1-carbonyl]piperidine-4-carboxylic acid
CID 125423518
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688

Frequently Asked Questions

What is the IUPAC name of 9-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid?
The IUPAC name of 9-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid (CID 174208682) is 9-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid.
What is the SMILES notation for 9-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid?
The canonical SMILES for 9-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid is O=C(O)N1CCC2(CCC(CN3CCN(C(=O)OCC4c5ccccc5-c5ccccc54)CC3)CC2)CC1.
What is the InChIKey of 9-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid?
The InChIKey is PTRIZSAYYWZCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4/c35-29(36)33-15-13-31(14-16-33)11-9-23(10-12-31)21-32-17-19-34(20-18-32)30(37)38-22-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-8,23,28H,9-22H2,(H,35,36).
What are the key properties of 9-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid?
9-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid has a molecular weight of 517.67 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid is sourced from PubChem (CID 174208682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).