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

C21H27N3O4 — CID 72690787

IUPACtert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-cyclopropylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(NC(=O)C=Cc1nc2ccccc2o1)C1CC1
InChIInChI=1S/C21H27N3O4/c1-20(2,3)28-19(26)22-13-21(4,14-9-10-14)24-17(25)11-12-18-23-15-7-5-6-8-16(15)27-18/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,22,26)(H,24,25)
InChIKeyCXXFZIGBBZFOPY-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.65
Rot. Bonds6

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

tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-cyclopropylpropyl]carbamate (PubChem CID 72690787) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-cyclopropylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-cyclopropylpropyl]carbamate
PubChem CID72690787
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Nametert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-cyclopropylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(NC(=O)C=Cc1nc2ccccc2o1)C1CC1
InChIInChI=1S/C21H27N3O4/c1-20(2,3)28-19(26)22-13-21(4,14-9-10-14)24-17(25)11-12-18-23-15-7-5-6-8-16(15)27-18/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,22,26)(H,24,25)
InChIKeyCXXFZIGBBZFOPY-UHFFFAOYSA-N
XLogP3.65
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.65
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-cyclopropylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-cyclopropylpropyl]carbamate (CID 72690787) is tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-cyclopropylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-cyclopropylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-cyclopropylpropyl]carbamate is CC(C)(C)OC(=O)NCC(C)(NC(=O)C=Cc1nc2ccccc2o1)C1CC1.
What is the InChIKey of tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-cyclopropylpropyl]carbamate?
The InChIKey is CXXFZIGBBZFOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-20(2,3)28-19(26)22-13-21(4,14-9-10-14)24-17(25)11-12-18-23-15-7-5-6-8-16(15)27-18/h5-8,11-12,14H,9-10,13H2,1-4H3,(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-cyclopropylpropyl]carbamate?
tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-cyclopropylpropyl]carbamate has a molecular weight of 385.46 g/mol, XLogP of 3.65, 6 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-cyclopropylpropyl]carbamate is sourced from PubChem (CID 72690787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).