[1-butyl-2-[9-(propylcarbamoyl)fluoren-9-yl]azetidin-2-yl]carbamic acid

C25H31N3O3 — CID 67602924

IUPAC[1-butyl-2-[9-(propylcarbamoyl)fluoren-9-yl]azetidin-2-yl]carbamic acid
SMILESCCCCN1CCC1(NC(=O)O)C1(C(=O)NCCC)c2ccccc2-c2ccccc21
InChIInChI=1S/C25H31N3O3/c1-3-5-16-28-17-14-24(28,27-23(30)31)25(22(29)26-15-4-2)20-12-8-6-10-18(20)19-11-7-9-13-21(19)25/h6-13,27H,3-5,14-17H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyKUSLSOBDWDWMCD-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.95
Rot. Bonds8

About [1-butyl-2-[9-(propylcarbamoyl)fluoren-9-yl]azetidin-2-yl]carbamic acid

[1-butyl-2-[9-(propylcarbamoyl)fluoren-9-yl]azetidin-2-yl]carbamic acid (PubChem CID 67602924) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is [1-butyl-2-[9-(propylcarbamoyl)fluoren-9-yl]azetidin-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-butyl-2-[9-(propylcarbamoyl)fluoren-9-yl]azetidin-2-yl]carbamic acid
PubChem CID67602924
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name[1-butyl-2-[9-(propylcarbamoyl)fluoren-9-yl]azetidin-2-yl]carbamic acid
SMILESCCCCN1CCC1(NC(=O)O)C1(C(=O)NCCC)c2ccccc2-c2ccccc21
InChIInChI=1S/C25H31N3O3/c1-3-5-16-28-17-14-24(28,27-23(30)31)25(22(29)26-15-4-2)20-12-8-6-10-18(20)19-11-7-9-13-21(19)25/h6-13,27H,3-5,14-17H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyKUSLSOBDWDWMCD-UHFFFAOYSA-N
XLogP3.95
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-butyl-2-[9-(propylcarbamoyl)fluoren-9-yl]azetidin-2-yl]carbamic acid?
The IUPAC name of [1-butyl-2-[9-(propylcarbamoyl)fluoren-9-yl]azetidin-2-yl]carbamic acid (CID 67602924) is [1-butyl-2-[9-(propylcarbamoyl)fluoren-9-yl]azetidin-2-yl]carbamic acid.
What is the SMILES notation for [1-butyl-2-[9-(propylcarbamoyl)fluoren-9-yl]azetidin-2-yl]carbamic acid?
The canonical SMILES for [1-butyl-2-[9-(propylcarbamoyl)fluoren-9-yl]azetidin-2-yl]carbamic acid is CCCCN1CCC1(NC(=O)O)C1(C(=O)NCCC)c2ccccc2-c2ccccc21.
What is the InChIKey of [1-butyl-2-[9-(propylcarbamoyl)fluoren-9-yl]azetidin-2-yl]carbamic acid?
The InChIKey is KUSLSOBDWDWMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-3-5-16-28-17-14-24(28,27-23(30)31)25(22(29)26-15-4-2)20-12-8-6-10-18(20)19-11-7-9-13-21(19)25/h6-13,27H,3-5,14-17H2,1-2H3,(H,26,29)(H,30,31).
What are the key properties of [1-butyl-2-[9-(propylcarbamoyl)fluoren-9-yl]azetidin-2-yl]carbamic acid?
[1-butyl-2-[9-(propylcarbamoyl)fluoren-9-yl]azetidin-2-yl]carbamic acid has a molecular weight of 421.54 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-2-[9-(propylcarbamoyl)fluoren-9-yl]azetidin-2-yl]carbamic acid is sourced from PubChem (CID 67602924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).