tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate

C21H29N3O4 — CID 72690817

IUPACtert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate
SMILESCCC(CC)(CNC(=O)OC(C)(C)C)NC(=O)C=Cc1nc2ccccc2o1
InChIInChI=1S/C21H29N3O4/c1-6-21(7-2,14-22-19(26)28-20(3,4)5)24-17(25)12-13-18-23-15-10-8-9-11-16(15)27-18/h8-13H,6-7,14H2,1-5H3,(H,22,26)(H,24,25)
InChIKeyDCHHJSSCPWQLOP-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.04
Rot. Bonds7

About tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate

tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate (PubChem CID 72690817) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate
PubChem CID72690817
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nametert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate
SMILESCCC(CC)(CNC(=O)OC(C)(C)C)NC(=O)C=Cc1nc2ccccc2o1
InChIInChI=1S/C21H29N3O4/c1-6-21(7-2,14-22-19(26)28-20(3,4)5)24-17(25)12-13-18-23-15-10-8-9-11-16(15)27-18/h8-13H,6-7,14H2,1-5H3,(H,22,26)(H,24,25)
InChIKeyDCHHJSSCPWQLOP-UHFFFAOYSA-N
XLogP4.04
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-cyclopropylpropyl]carbamate
CID 72690787
3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
CID 77056591
tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]ethyl]-N-ethylcarbamate
CID 72685714
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058394
tert-butyl N-[4-[(1E,3E)-4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]phenyl]carbamate
CID 143003672
tert-butyl N-[2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate
CID 72690093
ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017
(Z)-3-(1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]prop-2-enamide
CID 94653719
N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide
CID 76873687
3-(1,3-benzoxazol-2-yl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055782
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953448
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
CID 75408144

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate (CID 72690817) is tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate is CCC(CC)(CNC(=O)OC(C)(C)C)NC(=O)C=Cc1nc2ccccc2o1.
What is the InChIKey of tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate?
The InChIKey is DCHHJSSCPWQLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-6-21(7-2,14-22-19(26)28-20(3,4)5)24-17(25)12-13-18-23-15-10-8-9-11-16(15)27-18/h8-13H,6-7,14H2,1-5H3,(H,22,26)(H,24,25).
What are the key properties of tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate?
tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate has a molecular weight of 387.48 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate is sourced from PubChem (CID 72690817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).