tert-butyl N-[2-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate

C18H31N3O4 — CID 108916194

IUPACtert-butyl N-[2-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)/C=C/C(=O)N1CCCN(C(=O)CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H31N3O4/c1-14(2)7-8-15(22)20-9-6-10-21(12-11-20)16(23)13-19-17(24)25-18(3,4)5/h7-8,14H,6,9-13H2,1-5H3,(H,19,24)/b8-7+
InChIKeyBHXNLMWBYFHVLD-BQYQJAHWSA-N
MW353.46 g/mol
LogP1.78
Rot. Bonds4

About tert-butyl N-[2-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate (PubChem CID 108916194) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
PubChem CID108916194
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Nametert-butyl N-[2-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)/C=C/C(=O)N1CCCN(C(=O)CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H31N3O4/c1-14(2)7-8-15(22)20-9-6-10-21(12-11-20)16(23)13-19-17(24)25-18(3,4)5/h7-8,14H,6,9-13H2,1-5H3,(H,19,24)/b8-7+
InChIKeyBHXNLMWBYFHVLD-BQYQJAHWSA-N
XLogP1.78
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[4-(3-methylbut-2-enoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108916191
tert-butyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane
CID 162388275
tert-butyl N-[2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108916182
tert-butyl N-[2-oxo-2-[4-[(E)-3,4,4-trimethylpent-2-enoyl]piperazin-1-yl]ethyl]carbamate
CID 108916112
tert-butyl N-[2-[4-(2-cyanoacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543077
tert-butyl N-[2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543093
tert-butyl N-[3-[4-[(E)-but-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918937
tert-butyl N-[3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108919035
tert-butyl N-[2-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108916144
tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543146
tert-butyl N-[3-[4-[(E)-3-cyclopentylprop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918943
tert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543163

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate (CID 108916194) is tert-butyl N-[2-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate is CC(C)/C=C/C(=O)N1CCCN(C(=O)CNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The InChIKey is BHXNLMWBYFHVLD-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H31N3O4/c1-14(2)7-8-15(22)20-9-6-10-21(12-11-20)16(23)13-19-17(24)25-18(3,4)5/h7-8,14H,6,9-13H2,1-5H3,(H,19,24)/b8-7+.
What are the key properties of tert-butyl N-[2-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate has a molecular weight of 353.46 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 108916194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).