3-[2-[(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl)amino]propan-2-yl]-1,2-oxazole-4-carboxylic acid

C18H17ClN2O4 — CID 167850724

IUPAC3-[2-[(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl)amino]propan-2-yl]-1,2-oxazole-4-carboxylic acid
SMILESCC(C)(NC(=O)C1C2Cc3c(Cl)cccc3C21)c1nocc1C(=O)O
InChIInChI=1S/C18H17ClN2O4/c1-18(2,15-11(17(23)24)7-25-21-15)20-16(22)14-10-6-9-8(13(10)14)4-3-5-12(9)19/h3-5,7,10,13-14H,6H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyJFOWOFZWWIUUKI-UHFFFAOYSA-N
MW360.80 g/mol
LogP2.96
Rot. Bonds4

About 3-[2-[(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl)amino]propan-2-yl]-1,2-oxazole-4-carboxylic acid

3-[2-[(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl)amino]propan-2-yl]-1,2-oxazole-4-carboxylic acid (PubChem CID 167850724) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is 3-[2-[(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl)amino]propan-2-yl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl)amino]propan-2-yl]-1,2-oxazole-4-carboxylic acid
PubChem CID167850724
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name3-[2-[(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl)amino]propan-2-yl]-1,2-oxazole-4-carboxylic acid
SMILESCC(C)(NC(=O)C1C2Cc3c(Cl)cccc3C21)c1nocc1C(=O)O
InChIInChI=1S/C18H17ClN2O4/c1-18(2,15-11(17(23)24)7-25-21-15)20-16(22)14-10-6-9-8(13(10)14)4-3-5-12(9)19/h3-5,7,10,13-14H,6H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyJFOWOFZWWIUUKI-UHFFFAOYSA-N
XLogP2.96
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl)amino]propan-2-yl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[2-[(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl)amino]propan-2-yl]-1,2-oxazole-4-carboxylic acid (CID 167850724) is 3-[2-[(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl)amino]propan-2-yl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[2-[(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl)amino]propan-2-yl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[2-[(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl)amino]propan-2-yl]-1,2-oxazole-4-carboxylic acid is CC(C)(NC(=O)C1C2Cc3c(Cl)cccc3C21)c1nocc1C(=O)O.
What is the InChIKey of 3-[2-[(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl)amino]propan-2-yl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is JFOWOFZWWIUUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-18(2,15-11(17(23)24)7-25-21-15)20-16(22)14-10-6-9-8(13(10)14)4-3-5-12(9)19/h3-5,7,10,13-14H,6H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 3-[2-[(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl)amino]propan-2-yl]-1,2-oxazole-4-carboxylic acid?
3-[2-[(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl)amino]propan-2-yl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 360.80 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl)amino]propan-2-yl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 167850724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).