[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate

C14H16ClN3O4 — CID 18123020

IUPAC[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)c2cc(Cl)c[nH]2)on1
InChIInChI=1S/C14H16ClN3O4/c1-14(2,3)10-5-12(22-18-10)17-11(19)7-21-13(20)9-4-8(15)6-16-9/h4-6,16H,7H2,1-3H3,(H,17,19)
InChIKeyVKAKKZWWXNAHLL-UHFFFAOYSA-N
MW325.75 g/mol
LogP2.75
Rot. Bonds4

About [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate

[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate (PubChem CID 18123020) has the molecular formula C14H16ClN3O4 and a molecular weight of 325.75 g/mol. Its IUPAC name is [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
PubChem CID18123020
Molecular FormulaC14H16ClN3O4
Molecular Weight325.75 g/mol
Exact Mass325.08
IUPAC Name[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)c2cc(Cl)c[nH]2)on1
InChIInChI=1S/C14H16ClN3O4/c1-14(2,3)10-5-12(22-18-10)17-11(19)7-21-13(20)9-4-8(15)6-16-9/h4-6,16H,7H2,1-3H3,(H,17,19)
InChIKeyVKAKKZWWXNAHLL-UHFFFAOYSA-N
XLogP2.75
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate (CID 18123020) is [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate is CC(C)(C)c1cc(NC(=O)COC(=O)c2cc(Cl)c[nH]2)on1.
What is the InChIKey of [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The InChIKey is VKAKKZWWXNAHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O4/c1-14(2,3)10-5-12(22-18-10)17-11(19)7-21-13(20)9-4-8(15)6-16-9/h4-6,16H,7H2,1-3H3,(H,17,19).
What are the key properties of [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate has a molecular weight of 325.75 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18123020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).