methyl 4-[(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)amino]butanoate

C16H20N2O4 — CID 26317738

IUPACmethyl 4-[(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccc2oc(C(C)C)nc2c1
InChIInChI=1S/C16H20N2O4/c1-10(2)16-18-12-9-11(6-7-13(12)22-16)15(20)17-8-4-5-14(19)21-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,17,20)
InChIKeyUKORXPGWDMOGOV-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.63
Rot. Bonds6

About methyl 4-[(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)amino]butanoate

methyl 4-[(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)amino]butanoate (PubChem CID 26317738) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl 4-[(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)amino]butanoate
PubChem CID26317738
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namemethyl 4-[(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccc2oc(C(C)C)nc2c1
InChIInChI=1S/C16H20N2O4/c1-10(2)16-18-12-9-11(6-7-13(12)22-16)15(20)17-8-4-5-14(19)21-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,17,20)
InChIKeyUKORXPGWDMOGOV-UHFFFAOYSA-N
XLogP2.63
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(2-propan-2-yl-1,3-benzoxazol-5-yl)propan-1-one
CID 82289176
methyl 5-(naphthalene-2-carbonylamino)pentanoate
CID 42598707
2-chloro-N-(2-methoxyethyl)-1,3-benzoxazole-5-carboxamide
CID 100786779
2-methoxy-N-[3-oxo-3-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]propyl]benzamide
CID 46401809
3,5-dimethoxy-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)benzamide
CID 46424516
methyl 4-benzamidobutanoate
CID 13197711
N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide
CID 95074891
methyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate
CID 114003913
methyl 4-[(2-bromopyridine-4-carbonyl)amino]butanoate
CID 103752037
4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)oxy]butanoic acid
CID 117098155
3-acetamido-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)benzamide
CID 46401870
N-(3-methoxypropyl)-2-pyridin-3-yl-1,3-benzoxazole-5-carboxamide
CID 134797621

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)amino]butanoate?
The IUPAC name of methyl 4-[(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)amino]butanoate (CID 26317738) is methyl 4-[(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)amino]butanoate?
The canonical SMILES for methyl 4-[(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)amino]butanoate is COC(=O)CCCNC(=O)c1ccc2oc(C(C)C)nc2c1.
What is the InChIKey of methyl 4-[(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)amino]butanoate?
The InChIKey is UKORXPGWDMOGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-10(2)16-18-12-9-11(6-7-13(12)22-16)15(20)17-8-4-5-14(19)21-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,17,20).
What are the key properties of methyl 4-[(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)amino]butanoate?
methyl 4-[(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)amino]butanoate has a molecular weight of 304.35 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)amino]butanoate is sourced from PubChem (CID 26317738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).