methyl 1-methylsulfonyl-4-(prop-2-enylamino)piperidine-4-carboxylate

C11H20N2O4S — CID 114239317

IUPACmethyl 1-methylsulfonyl-4-(prop-2-enylamino)piperidine-4-carboxylate
SMILESC=CCNC1(C(=O)OC)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H20N2O4S/c1-4-7-12-11(10(14)17-2)5-8-13(9-6-11)18(3,15)16/h4,12H,1,5-9H2,2-3H3
InChIKeyHGSKOEDGQRZGIP-UHFFFAOYSA-N
MW276.36 g/mol
LogP-0.27
Rot. Bonds5

About methyl 1-methylsulfonyl-4-(prop-2-enylamino)piperidine-4-carboxylate

methyl 1-methylsulfonyl-4-(prop-2-enylamino)piperidine-4-carboxylate (PubChem CID 114239317) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 1-methylsulfonyl-4-(prop-2-enylamino)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-methylsulfonyl-4-(prop-2-enylamino)piperidine-4-carboxylate
PubChem CID114239317
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Namemethyl 1-methylsulfonyl-4-(prop-2-enylamino)piperidine-4-carboxylate
SMILESC=CCNC1(C(=O)OC)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H20N2O4S/c1-4-7-12-11(10(14)17-2)5-8-13(9-6-11)18(3,15)16/h4,12H,1,5-9H2,2-3H3
InChIKeyHGSKOEDGQRZGIP-UHFFFAOYSA-N
XLogP-0.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methylsulfonyl-4-(prop-2-enylamino)piperidine-4-carboxylate?
The IUPAC name of methyl 1-methylsulfonyl-4-(prop-2-enylamino)piperidine-4-carboxylate (CID 114239317) is methyl 1-methylsulfonyl-4-(prop-2-enylamino)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-methylsulfonyl-4-(prop-2-enylamino)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-methylsulfonyl-4-(prop-2-enylamino)piperidine-4-carboxylate is C=CCNC1(C(=O)OC)CCN(S(C)(=O)=O)CC1.
What is the InChIKey of methyl 1-methylsulfonyl-4-(prop-2-enylamino)piperidine-4-carboxylate?
The InChIKey is HGSKOEDGQRZGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-4-7-12-11(10(14)17-2)5-8-13(9-6-11)18(3,15)16/h4,12H,1,5-9H2,2-3H3.
What are the key properties of methyl 1-methylsulfonyl-4-(prop-2-enylamino)piperidine-4-carboxylate?
methyl 1-methylsulfonyl-4-(prop-2-enylamino)piperidine-4-carboxylate has a molecular weight of 276.36 g/mol, XLogP of -0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methylsulfonyl-4-(prop-2-enylamino)piperidine-4-carboxylate is sourced from PubChem (CID 114239317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).