methyl 1-propan-2-yl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate

C12H22N2O2 — CID 62353674

IUPACmethyl 1-propan-2-yl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate
SMILESC=CCNC1(C(=O)OC)CCN(C(C)C)C1
InChIInChI=1S/C12H22N2O2/c1-5-7-13-12(11(15)16-4)6-8-14(9-12)10(2)3/h5,10,13H,1,6-9H2,2-4H3
InChIKeyBYNYNQZMUDDRFU-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.79
Rot. Bonds5

About methyl 1-propan-2-yl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate

methyl 1-propan-2-yl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate (PubChem CID 62353674) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 1-propan-2-yl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-propan-2-yl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate
PubChem CID62353674
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Namemethyl 1-propan-2-yl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate
SMILESC=CCNC1(C(=O)OC)CCN(C(C)C)C1
InChIInChI=1S/C12H22N2O2/c1-5-7-13-12(11(15)16-4)6-8-14(9-12)10(2)3/h5,10,13H,1,6-9H2,2-4H3
InChIKeyBYNYNQZMUDDRFU-UHFFFAOYSA-N
XLogP0.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-propan-2-yl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-propan-2-yl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate (CID 62353674) is methyl 1-propan-2-yl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-propan-2-yl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-propan-2-yl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate is C=CCNC1(C(=O)OC)CCN(C(C)C)C1.
What is the InChIKey of methyl 1-propan-2-yl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate?
The InChIKey is BYNYNQZMUDDRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-5-7-13-12(11(15)16-4)6-8-14(9-12)10(2)3/h5,10,13H,1,6-9H2,2-4H3.
What are the key properties of methyl 1-propan-2-yl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate?
methyl 1-propan-2-yl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-propan-2-yl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate is sourced from PubChem (CID 62353674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).