(3-methyl-1,2-oxazol-5-yl)methyl 6-(carbamoylamino)hexanoate

C12H19N3O4 — CID 40721472

IUPAC(3-methyl-1,2-oxazol-5-yl)methyl 6-(carbamoylamino)hexanoate
SMILESCc1cc(COC(=O)CCCCCNC(N)=O)on1
InChIInChI=1S/C12H19N3O4/c1-9-7-10(19-15-9)8-18-11(16)5-3-2-4-6-14-12(13)17/h7H,2-6,8H2,1H3,(H3,13,14,17)
InChIKeyWJDCIVJGOCVLJC-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.25
Rot. Bonds8

About (3-methyl-1,2-oxazol-5-yl)methyl 6-(carbamoylamino)hexanoate

(3-methyl-1,2-oxazol-5-yl)methyl 6-(carbamoylamino)hexanoate (PubChem CID 40721472) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is (3-methyl-1,2-oxazol-5-yl)methyl 6-(carbamoylamino)hexanoate.

Molecular Properties

Compound Name(3-methyl-1,2-oxazol-5-yl)methyl 6-(carbamoylamino)hexanoate
PubChem CID40721472
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name(3-methyl-1,2-oxazol-5-yl)methyl 6-(carbamoylamino)hexanoate
SMILESCc1cc(COC(=O)CCCCCNC(N)=O)on1
InChIInChI=1S/C12H19N3O4/c1-9-7-10(19-15-9)8-18-11(16)5-3-2-4-6-14-12(13)17/h7H,2-6,8H2,1H3,(H3,13,14,17)
InChIKeyWJDCIVJGOCVLJC-UHFFFAOYSA-N
XLogP1.25
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 6-(carbamoylamino)hexanoate
CID 8973434
(4-tert-butylphenyl)methyl 6-(carbamoylamino)hexanoate
CID 8860645
(3-methyl-1,2-oxazol-5-yl)methyl 3-(4-methylphenoxy)propanoate
CID 55443409
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-(carbamoylamino)hexanoate
CID 8863101
(3-methyl-1,2-oxazol-5-yl)methyl 3-(carbamoylamino)-3-phenylpropanoate
CID 42933062
(5-acetyl-2-methoxyphenyl)methyl 6-(carbamoylamino)hexanoate
CID 8860206
(3-methyl-1,2-oxazol-5-yl)methyl 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 18132973
(3-methyl-1,2-oxazol-5-yl)methyl 3-hydroxy-4-methylbenzoate
CID 18123565
(3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 9477863
ethyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate
CID 62189875
(3-methyl-1,2-oxazol-5-yl)methyl 3,4-dimethoxybenzoate
CID 18099550
(3-methyl-1,2-oxazol-5-yl)methyl 4-acetamidobenzoate
CID 18098473

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 6-(carbamoylamino)hexanoate?
The IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 6-(carbamoylamino)hexanoate (CID 40721472) is (3-methyl-1,2-oxazol-5-yl)methyl 6-(carbamoylamino)hexanoate.
What is the SMILES notation for (3-methyl-1,2-oxazol-5-yl)methyl 6-(carbamoylamino)hexanoate?
The canonical SMILES for (3-methyl-1,2-oxazol-5-yl)methyl 6-(carbamoylamino)hexanoate is Cc1cc(COC(=O)CCCCCNC(N)=O)on1.
What is the InChIKey of (3-methyl-1,2-oxazol-5-yl)methyl 6-(carbamoylamino)hexanoate?
The InChIKey is WJDCIVJGOCVLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-9-7-10(19-15-9)8-18-11(16)5-3-2-4-6-14-12(13)17/h7H,2-6,8H2,1H3,(H3,13,14,17).
What are the key properties of (3-methyl-1,2-oxazol-5-yl)methyl 6-(carbamoylamino)hexanoate?
(3-methyl-1,2-oxazol-5-yl)methyl 6-(carbamoylamino)hexanoate has a molecular weight of 269.30 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2-oxazol-5-yl)methyl 6-(carbamoylamino)hexanoate is sourced from PubChem (CID 40721472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).