3-(4-chlorophenyl)-5-[(1R)-1-(cyclopentylmethylamino)ethyl]-1,2-oxazole-4-carboxylic acid

C18H21ClN2O3 — CID 75368201

IUPAC3-(4-chlorophenyl)-5-[(1R)-1-(cyclopentylmethylamino)ethyl]-1,2-oxazole-4-carboxylic acid
SMILESC[C@@H](NCC1CCCC1)c1onc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C18H21ClN2O3/c1-11(20-10-12-4-2-3-5-12)17-15(18(22)23)16(21-24-17)13-6-8-14(19)9-7-13/h6-9,11-12,20H,2-5,10H2,1H3,(H,22,23)/t11-/m1/s1
InChIKeyPXSZWRCOYWACLG-LLVKDONJSA-N
MW348.83 g/mol
LogP4.53
Rot. Bonds6

About 3-(4-chlorophenyl)-5-[(1R)-1-(cyclopentylmethylamino)ethyl]-1,2-oxazole-4-carboxylic acid

3-(4-chlorophenyl)-5-[(1R)-1-(cyclopentylmethylamino)ethyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 75368201) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(1R)-1-(cyclopentylmethylamino)ethyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(1R)-1-(cyclopentylmethylamino)ethyl]-1,2-oxazole-4-carboxylic acid
PubChem CID75368201
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name3-(4-chlorophenyl)-5-[(1R)-1-(cyclopentylmethylamino)ethyl]-1,2-oxazole-4-carboxylic acid
SMILESC[C@@H](NCC1CCCC1)c1onc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C18H21ClN2O3/c1-11(20-10-12-4-2-3-5-12)17-15(18(22)23)16(21-24-17)13-6-8-14(19)9-7-13/h6-9,11-12,20H,2-5,10H2,1H3,(H,22,23)/t11-/m1/s1
InChIKeyPXSZWRCOYWACLG-LLVKDONJSA-N
XLogP4.53
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(cyclopentylmethylamino)ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid
CID 162798345
3-(4-chlorophenyl)-5-[(1R)-1-(cyclohexanecarbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid
CID 75368247
5-[(1R)-1-(cyclopropylmethylamino)ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid
CID 75368213
3-(4-chlorophenyl)-5-[1-(propan-2-ylsulfonylamino)ethyl]-1,2-oxazole-4-carboxylic acid
CID 162798382
5-[1-(cyclopentanecarbonylamino)ethyl]-3-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 162798343
3-(4-chlorophenyl)-N-cyclopentyl-5-(1-hydroxyethyl)-1,2-oxazole-4-carboxamide
CID 162800200
3-(4-chlorophenyl)-N-cyclohexyl-5-(1-hydroxyethyl)-1,2-oxazole-4-carboxamide
CID 163091019
5-[(1R)-1-(cyclohexylcarbamoylamino)ethyl]-3-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 75368372
3-(4-chlorophenyl)-5-[1-(pyrazine-2-carbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid
CID 162849234
5-[(1R)-1-(benzylamino)ethyl]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid
CID 75368401
5-[1-(benzylamino)ethyl]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid
CID 162798444
3-(4-chlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride
CID 139632562

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(1R)-1-(cyclopentylmethylamino)ethyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-5-[(1R)-1-(cyclopentylmethylamino)ethyl]-1,2-oxazole-4-carboxylic acid (CID 75368201) is 3-(4-chlorophenyl)-5-[(1R)-1-(cyclopentylmethylamino)ethyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(1R)-1-(cyclopentylmethylamino)ethyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(1R)-1-(cyclopentylmethylamino)ethyl]-1,2-oxazole-4-carboxylic acid is C[C@@H](NCC1CCCC1)c1onc(-c2ccc(Cl)cc2)c1C(=O)O.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(1R)-1-(cyclopentylmethylamino)ethyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is PXSZWRCOYWACLG-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-11(20-10-12-4-2-3-5-12)17-15(18(22)23)16(21-24-17)13-6-8-14(19)9-7-13/h6-9,11-12,20H,2-5,10H2,1H3,(H,22,23)/t11-/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-5-[(1R)-1-(cyclopentylmethylamino)ethyl]-1,2-oxazole-4-carboxylic acid?
3-(4-chlorophenyl)-5-[(1R)-1-(cyclopentylmethylamino)ethyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 348.83 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(1R)-1-(cyclopentylmethylamino)ethyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 75368201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).