tert-butyl N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)pentoxy]butyl]carbamate

C19H36N2O4 — CID 123636561

IUPACtert-butyl N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)pentoxy]butyl]carbamate
SMILESC=CC(=O)NC(C)(CC)CCOC(C)(C)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H36N2O4/c1-9-15(22)21-19(8,10-2)12-14-24-18(6,7)11-13-20-16(23)25-17(3,4)5/h9H,1,10-14H2,2-8H3,(H,20,23)(H,21,22)
InChIKeyGMKBZTWAVSLKFM-UHFFFAOYSA-N
MW356.51 g/mol
LogP3.56
Rot. Bonds10

About tert-butyl N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)pentoxy]butyl]carbamate

tert-butyl N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)pentoxy]butyl]carbamate (PubChem CID 123636561) has the molecular formula C19H36N2O4 and a molecular weight of 356.51 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)pentoxy]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)pentoxy]butyl]carbamate
PubChem CID123636561
Molecular FormulaC19H36N2O4
Molecular Weight356.51 g/mol
Exact Mass356.27
IUPAC Nametert-butyl N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)pentoxy]butyl]carbamate
SMILESC=CC(=O)NC(C)(CC)CCOC(C)(C)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H36N2O4/c1-9-15(22)21-19(8,10-2)12-14-24-18(6,7)11-13-20-16(23)25-17(3,4)5/h9H,1,10-14H2,2-8H3,(H,20,23)(H,21,22)
InChIKeyGMKBZTWAVSLKFM-UHFFFAOYSA-N
XLogP3.56
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)pentoxy]butyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)pentoxy]butyl]carbamate (CID 123636561) is tert-butyl N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)pentoxy]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)pentoxy]butyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)pentoxy]butyl]carbamate is C=CC(=O)NC(C)(CC)CCOC(C)(C)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)pentoxy]butyl]carbamate?
The InChIKey is GMKBZTWAVSLKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O4/c1-9-15(22)21-19(8,10-2)12-14-24-18(6,7)11-13-20-16(23)25-17(3,4)5/h9H,1,10-14H2,2-8H3,(H,20,23)(H,21,22).
What are the key properties of tert-butyl N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)pentoxy]butyl]carbamate?
tert-butyl N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)pentoxy]butyl]carbamate has a molecular weight of 356.51 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)pentoxy]butyl]carbamate is sourced from PubChem (CID 123636561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).