tert-butyl (4S)-4-(cyclopenten-1-ylmethyl)-2-methoxy-3-oxodiazetidine-1-carboxylate

C14H22N2O4 — CID 130394628

IUPACtert-butyl (4S)-4-(cyclopenten-1-ylmethyl)-2-methoxy-3-oxodiazetidine-1-carboxylate
SMILESCON1C(=O)[C@H](CC2=CCCC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O4/c1-14(2,3)20-13(18)15-11(12(17)16(15)19-4)9-10-7-5-6-8-10/h7,11H,5-6,8-9H2,1-4H3/t11-/m0/s1
InChIKeyHJOQSRSNFUDEGA-NSHDSACASA-N
MW282.34 g/mol
LogP2.41
Rot. Bonds3

About tert-butyl (4S)-4-(cyclopenten-1-ylmethyl)-2-methoxy-3-oxodiazetidine-1-carboxylate

tert-butyl (4S)-4-(cyclopenten-1-ylmethyl)-2-methoxy-3-oxodiazetidine-1-carboxylate (PubChem CID 130394628) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is tert-butyl (4S)-4-(cyclopenten-1-ylmethyl)-2-methoxy-3-oxodiazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(cyclopenten-1-ylmethyl)-2-methoxy-3-oxodiazetidine-1-carboxylate
PubChem CID130394628
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Nametert-butyl (4S)-4-(cyclopenten-1-ylmethyl)-2-methoxy-3-oxodiazetidine-1-carboxylate
SMILESCON1C(=O)[C@H](CC2=CCCC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O4/c1-14(2,3)20-13(18)15-11(12(17)16(15)19-4)9-10-7-5-6-8-10/h7,11H,5-6,8-9H2,1-4H3/t11-/m0/s1
InChIKeyHJOQSRSNFUDEGA-NSHDSACASA-N
XLogP2.41
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S)-2-methoxy-3-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]diazetidine-1-carboxylate
CID 130394429
tert-butyl (4S)-2-methoxy-3-oxo-4-[[(5R)-1-tricyclo[3.1.0.02,6]hexanyl]methyl]diazetidine-1-carboxylate
CID 130394633
tert-butyl 4-(cyclopenten-1-ylmethyl)-3-hydroxy-2-methoxydiazete-1-carboxylate
CID 123820730
2-(cyclopenten-1-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174886169
tert-butyl N-[1-(cyclopenten-1-yl)propan-2-yl]carbamate
CID 170129188
tert-butyl N-[3-(cyclopenten-1-yl)-2-oxopropyl]-N-methylcarbamate
CID 165471310
tert-butyl (2S,5S)-2-tert-butyl-5-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate
CID 102091498
tert-butyl 2-[2-[2-(cyclopenten-1-yl)ethylamino]propyl]pyrrolidine-1-carboxylate
CID 106169185
ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate
CID 101100448
tert-butyl 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106636503
tert-butyl (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[3-(cyclopenten-1-yl)propyl]pyrrolidine-1-carboxylate
CID 122400427
1-(cyclopenten-1-yl)-3,3-dimethylbutan-2-one
CID 130840952

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(cyclopenten-1-ylmethyl)-2-methoxy-3-oxodiazetidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(cyclopenten-1-ylmethyl)-2-methoxy-3-oxodiazetidine-1-carboxylate (CID 130394628) is tert-butyl (4S)-4-(cyclopenten-1-ylmethyl)-2-methoxy-3-oxodiazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(cyclopenten-1-ylmethyl)-2-methoxy-3-oxodiazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(cyclopenten-1-ylmethyl)-2-methoxy-3-oxodiazetidine-1-carboxylate is CON1C(=O)[C@H](CC2=CCCC2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-(cyclopenten-1-ylmethyl)-2-methoxy-3-oxodiazetidine-1-carboxylate?
The InChIKey is HJOQSRSNFUDEGA-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N2O4/c1-14(2,3)20-13(18)15-11(12(17)16(15)19-4)9-10-7-5-6-8-10/h7,11H,5-6,8-9H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(cyclopenten-1-ylmethyl)-2-methoxy-3-oxodiazetidine-1-carboxylate?
tert-butyl (4S)-4-(cyclopenten-1-ylmethyl)-2-methoxy-3-oxodiazetidine-1-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(cyclopenten-1-ylmethyl)-2-methoxy-3-oxodiazetidine-1-carboxylate is sourced from PubChem (CID 130394628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).