prop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate

C13H24N2O2 — CID 82243701

IUPACprop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate
SMILESC=CCOC(=O)N1CCCNC(CC(C)C)C1
InChIInChI=1S/C13H24N2O2/c1-4-8-17-13(16)15-7-5-6-14-12(10-15)9-11(2)3/h4,11-12,14H,1,5-10H2,2-3H3
InChIKeyMRRCGPNRCXSTQJ-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.02
Rot. Bonds4

About prop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate

prop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate (PubChem CID 82243701) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is prop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate
PubChem CID82243701
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nameprop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate
SMILESC=CCOC(=O)N1CCCNC(CC(C)C)C1
InChIInChI=1S/C13H24N2O2/c1-4-8-17-13(16)15-7-5-6-14-12(10-15)9-11(2)3/h4,11-12,14H,1,5-10H2,2-3H3
InChIKeyMRRCGPNRCXSTQJ-UHFFFAOYSA-N
XLogP2.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-[(2S,3S)-2-amino-3-methylpentyl]carbamate;hydrochloride
CID 18660160
prop-2-enyl N-[(2S,3S)-2-amino-3-methylpentyl]carbamate
CID 18660161
prop-2-enyl N-(2-amino-3-methylpentyl)carbamate;hydrochloride
CID 21834651
prop-2-enyl N-(2-amino-3-methylpentyl)carbamate
CID 21834652
Prop-2-enyl 5-methyl-1,4-diazepane-1-carboxylate
CID 57790225
prop-2-enyl N-[(2S,3S)-1-amino-3-methylpentan-2-yl]carbamate
CID 88276810
prop-2-enyl N-[(2S,3S)-1-amino-3-methylpentan-2-yl]carbamate;hydrochloride
CID 88291060
prop-2-enyl (5S)-5-methyl-1,4-diazepane-1-carboxylate
CID 89038330
(2S,3R)-Allyl 2-(aminomethyl)-3-methylpiperidine-1-carboxylate
CID 89748216
rac-(2S,3R)-allyl 2-(aminomethyl)-3-methylpiperidine-1-carboxylate
CID 123703763
rac-cis-Allyl 2-(aminomethyl)-3-methylpiperidine-1-carboxylate
CID 131737151
Prop-2-enyl 3-(butanoylamino)azepane-1-carboxylate
CID 140090030

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of prop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate (CID 82243701) is prop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for prop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for prop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate is C=CCOC(=O)N1CCCNC(CC(C)C)C1.
What is the InChIKey of prop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate?
The InChIKey is MRRCGPNRCXSTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-4-8-17-13(16)15-7-5-6-14-12(10-15)9-11(2)3/h4,11-12,14H,1,5-10H2,2-3H3.
What are the key properties of prop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate?
prop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate has a molecular weight of 240.35 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 82243701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).