tert-butyl 4-(3-methoxycarbonylpent-2-enyl)-1,4-diazepane-1-carboxylate

C17H30N2O4 — CID 104933585

IUPACtert-butyl 4-(3-methoxycarbonylpent-2-enyl)-1,4-diazepane-1-carboxylate
SMILESCCC(=CCN1CCCN(C(=O)OC(C)(C)C)CC1)C(=O)OC
InChIInChI=1S/C17H30N2O4/c1-6-14(15(20)22-5)8-11-18-9-7-10-19(13-12-18)16(21)23-17(2,3)4/h8H,6-7,9-13H2,1-5H3
InChIKeyMVFKNXRMFQFAAK-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.44
Rot. Bonds4

About tert-butyl 4-(3-methoxycarbonylpent-2-enyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(3-methoxycarbonylpent-2-enyl)-1,4-diazepane-1-carboxylate (PubChem CID 104933585) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is tert-butyl 4-(3-methoxycarbonylpent-2-enyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-methoxycarbonylpent-2-enyl)-1,4-diazepane-1-carboxylate
PubChem CID104933585
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Nametert-butyl 4-(3-methoxycarbonylpent-2-enyl)-1,4-diazepane-1-carboxylate
SMILESCCC(=CCN1CCCN(C(=O)OC(C)(C)C)CC1)C(=O)OC
InChIInChI=1S/C17H30N2O4/c1-6-14(15(20)22-5)8-11-18-9-7-10-19(13-12-18)16(21)23-17(2,3)4/h8H,6-7,9-13H2,1-5H3
InChIKeyMVFKNXRMFQFAAK-UHFFFAOYSA-N
XLogP2.44
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-enoic acid
CID 104933613
tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]-1,4-diazepane-1-carboxylate
CID 177230547
methyl 2-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-enoate
CID 77100759
tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
CID 114293385
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid
CID 18526454
tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 43252008
tert-butyl 4-(2,3-diamino-3-oxopropyl)-1,4-diazepane-1-carboxylate
CID 114518384
8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate
CID 123353310
tert-butyl 4-(3-amino-2-ethoxypropyl)-1,4-diazepane-1-carboxylate
CID 114518350
tert-butyl 4-[2-(dimethylamino)ethyl]-1,4-diazepane-1-carboxylate
CID 176806608

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-methoxycarbonylpent-2-enyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-methoxycarbonylpent-2-enyl)-1,4-diazepane-1-carboxylate (CID 104933585) is tert-butyl 4-(3-methoxycarbonylpent-2-enyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-methoxycarbonylpent-2-enyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-methoxycarbonylpent-2-enyl)-1,4-diazepane-1-carboxylate is CCC(=CCN1CCCN(C(=O)OC(C)(C)C)CC1)C(=O)OC.
What is the InChIKey of tert-butyl 4-(3-methoxycarbonylpent-2-enyl)-1,4-diazepane-1-carboxylate?
The InChIKey is MVFKNXRMFQFAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-6-14(15(20)22-5)8-11-18-9-7-10-19(13-12-18)16(21)23-17(2,3)4/h8H,6-7,9-13H2,1-5H3.
What are the key properties of tert-butyl 4-(3-methoxycarbonylpent-2-enyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(3-methoxycarbonylpent-2-enyl)-1,4-diazepane-1-carboxylate has a molecular weight of 326.44 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-methoxycarbonylpent-2-enyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 104933585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).