tert-butyl N-[1-[[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]methyl]cycloheptyl]carbamate

C20H33N3O4 — CID 31863964

IUPACtert-butyl N-[1-[[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]methyl]cycloheptyl]carbamate
SMILESCCc1noc(C)c1C(=O)NCC1(NC(=O)OC(C)(C)C)CCCCCC1
InChIInChI=1S/C20H33N3O4/c1-6-15-16(14(2)27-23-15)17(24)21-13-20(11-9-7-8-10-12-20)22-18(25)26-19(3,4)5/h6-13H2,1-5H3,(H,21,24)(H,22,25)
InChIKeyCRNDMAVRXSGPIE-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.89
Rot. Bonds5

About tert-butyl N-[1-[[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]methyl]cycloheptyl]carbamate

tert-butyl N-[1-[[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]methyl]cycloheptyl]carbamate (PubChem CID 31863964) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is tert-butyl N-[1-[[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]methyl]cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]methyl]cycloheptyl]carbamate
PubChem CID31863964
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Nametert-butyl N-[1-[[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]methyl]cycloheptyl]carbamate
SMILESCCc1noc(C)c1C(=O)NCC1(NC(=O)OC(C)(C)C)CCCCCC1
InChIInChI=1S/C20H33N3O4/c1-6-15-16(14(2)27-23-15)17(24)21-13-20(11-9-7-8-10-12-20)22-18(25)26-19(3,4)5/h6-13H2,1-5H3,(H,21,24)(H,22,25)
InChIKeyCRNDMAVRXSGPIE-UHFFFAOYSA-N
XLogP3.89
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]methyl]cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]methyl]cycloheptyl]carbamate (CID 31863964) is tert-butyl N-[1-[[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]methyl]cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]methyl]cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]methyl]cycloheptyl]carbamate is CCc1noc(C)c1C(=O)NCC1(NC(=O)OC(C)(C)C)CCCCCC1.
What is the InChIKey of tert-butyl N-[1-[[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]methyl]cycloheptyl]carbamate?
The InChIKey is CRNDMAVRXSGPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-6-15-16(14(2)27-23-15)17(24)21-13-20(11-9-7-8-10-12-20)22-18(25)26-19(3,4)5/h6-13H2,1-5H3,(H,21,24)(H,22,25).
What are the key properties of tert-butyl N-[1-[[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]methyl]cycloheptyl]carbamate?
tert-butyl N-[1-[[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]methyl]cycloheptyl]carbamate has a molecular weight of 379.50 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]methyl]cycloheptyl]carbamate is sourced from PubChem (CID 31863964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).