5-[[1-(1-hydroxycyclobutyl)cyclopropyl]methylcarbamoyl]-2-methylbenzoic acid

C17H21NO4 — CID 138051535

IUPAC5-[[1-(1-hydroxycyclobutyl)cyclopropyl]methylcarbamoyl]-2-methylbenzoic acid
SMILESCc1ccc(C(=O)NCC2(C3(O)CCC3)CC2)cc1C(=O)O
InChIInChI=1S/C17H21NO4/c1-11-3-4-12(9-13(11)15(20)21)14(19)18-10-16(7-8-16)17(22)5-2-6-17/h3-4,9,22H,2,5-8,10H2,1H3,(H,18,19)(H,20,21)
InChIKeyNIMHTVPTDWDLLI-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.12
Rot. Bonds5

About 5-[[1-(1-hydroxycyclobutyl)cyclopropyl]methylcarbamoyl]-2-methylbenzoic acid

5-[[1-(1-hydroxycyclobutyl)cyclopropyl]methylcarbamoyl]-2-methylbenzoic acid (PubChem CID 138051535) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 5-[[1-(1-hydroxycyclobutyl)cyclopropyl]methylcarbamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[1-(1-hydroxycyclobutyl)cyclopropyl]methylcarbamoyl]-2-methylbenzoic acid
PubChem CID138051535
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name5-[[1-(1-hydroxycyclobutyl)cyclopropyl]methylcarbamoyl]-2-methylbenzoic acid
SMILESCc1ccc(C(=O)NCC2(C3(O)CCC3)CC2)cc1C(=O)O
InChIInChI=1S/C17H21NO4/c1-11-3-4-12(9-13(11)15(20)21)14(19)18-10-16(7-8-16)17(22)5-2-6-17/h3-4,9,22H,2,5-8,10H2,1H3,(H,18,19)(H,20,21)
InChIKeyNIMHTVPTDWDLLI-UHFFFAOYSA-N
XLogP2.12
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(1-hydroxycyclobutyl)cyclopropyl]methylcarbamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[[1-(1-hydroxycyclobutyl)cyclopropyl]methylcarbamoyl]-2-methylbenzoic acid (CID 138051535) is 5-[[1-(1-hydroxycyclobutyl)cyclopropyl]methylcarbamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[1-(1-hydroxycyclobutyl)cyclopropyl]methylcarbamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[[1-(1-hydroxycyclobutyl)cyclopropyl]methylcarbamoyl]-2-methylbenzoic acid is Cc1ccc(C(=O)NCC2(C3(O)CCC3)CC2)cc1C(=O)O.
What is the InChIKey of 5-[[1-(1-hydroxycyclobutyl)cyclopropyl]methylcarbamoyl]-2-methylbenzoic acid?
The InChIKey is NIMHTVPTDWDLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11-3-4-12(9-13(11)15(20)21)14(19)18-10-16(7-8-16)17(22)5-2-6-17/h3-4,9,22H,2,5-8,10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 5-[[1-(1-hydroxycyclobutyl)cyclopropyl]methylcarbamoyl]-2-methylbenzoic acid?
5-[[1-(1-hydroxycyclobutyl)cyclopropyl]methylcarbamoyl]-2-methylbenzoic acid has a molecular weight of 303.36 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(1-hydroxycyclobutyl)cyclopropyl]methylcarbamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 138051535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).