tert-butyl N-[(3S)-1-prop-2-enylpyrrolidin-3-yl]carbamate

C12H22N2O2 — CID 11128013

IUPACtert-butyl N-[(3S)-1-prop-2-enylpyrrolidin-3-yl]carbamate
SMILESC=CCN1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H22N2O2/c1-5-7-14-8-6-10(9-14)13-11(15)16-12(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,13,15)/t10-/m0/s1
InChIKeyBFNJAFYOSBSKHL-JTQLQIEISA-N
MW226.32 g/mol
LogP1.77
Rot. Bonds3

About tert-butyl N-[(3S)-1-prop-2-enylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-prop-2-enylpyrrolidin-3-yl]carbamate (PubChem CID 11128013) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-prop-2-enylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-prop-2-enylpyrrolidin-3-yl]carbamate
PubChem CID11128013
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl N-[(3S)-1-prop-2-enylpyrrolidin-3-yl]carbamate
SMILESC=CCN1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H22N2O2/c1-5-7-14-8-6-10(9-14)13-11(15)16-12(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,13,15)/t10-/m0/s1
InChIKeyBFNJAFYOSBSKHL-JTQLQIEISA-N
XLogP1.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 tert-butyl N-[(3S)-1-prop-2-enylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-prop-2-enylpyrrolidin-3-yl]carbamate (CID 11128013) is tert-butyl N-[(3S)-1-prop-2-enylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-prop-2-enylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-prop-2-enylpyrrolidin-3-yl]carbamate is C=CCN1CC[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-prop-2-enylpyrrolidin-3-yl]carbamate?
The InChIKey is BFNJAFYOSBSKHL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N2O2/c1-5-7-14-8-6-10(9-14)13-11(15)16-12(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,13,15)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-prop-2-enylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-prop-2-enylpyrrolidin-3-yl]carbamate has a molecular weight of 226.32 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-prop-2-enylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 11128013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).