tert-butyl 2-[(2-but-3-enoxyethylamino)methyl]pyrrolidine-1-carboxylate

C16H30N2O3 — CID 106397320

IUPACtert-butyl 2-[(2-but-3-enoxyethylamino)methyl]pyrrolidine-1-carboxylate
SMILESC=CCCOCCNCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O3/c1-5-6-11-20-12-9-17-13-14-8-7-10-18(14)15(19)21-16(2,3)4/h5,14,17H,1,6-13H2,2-4H3
InChIKeyOJLSUBCTLKJQLM-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.57
Rot. Bonds8

About tert-butyl 2-[(2-but-3-enoxyethylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(2-but-3-enoxyethylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 106397320) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is tert-butyl 2-[(2-but-3-enoxyethylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-but-3-enoxyethylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID106397320
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Nametert-butyl 2-[(2-but-3-enoxyethylamino)methyl]pyrrolidine-1-carboxylate
SMILESC=CCCOCCNCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O3/c1-5-6-11-20-12-9-17-13-14-8-7-10-18(14)15(19)21-16(2,3)4/h5,14,17H,1,6-13H2,2-4H3
InChIKeyOJLSUBCTLKJQLM-UHFFFAOYSA-N
XLogP2.57
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(2-oxo-1,3-oxazolidin-3-yl)but-3-enyl]carbamate
CID 54460263
tert-butyl N-[1-(2-ethenylpyrrolidin-1-yl)pent-4-en-2-yl]carbamate
CID 141145106
tert-butyl (2R,3R)-3-(but-3-enylamino)-2-methylpyrrolidine-1-carboxylate
CID 176143102
tert-butyl (4R,5S)-4-(aminomethyl)-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 10612126
tert-butyl (4S,5R)-4-(aminomethyl)-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 10802002
tert-butyl (4R,5S)-2,2-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 11025072
tert-butyl (4R)-2,2-dimethyl-4-[1-(prop-2-enylamino)prop-2-enyl]-1,3-oxazolidine-3-carboxylate
CID 101488680
tert-butyl (4R)-4-[(1S)-1-aminoprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101491098
tert-butyl (4R)-4-[(1R)-1-aminoprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101491100
tert-butyl (4R)-2,2-dimethyl-4-[(1S)-1-(prop-2-enylamino)prop-2-enyl]-1,3-oxazolidine-3-carboxylate
CID 101491101
tert-butyl (4R)-2,2-dimethyl-4-[(1R)-1-(prop-2-enylamino)prop-2-enyl]-1,3-oxazolidine-3-carboxylate
CID 101491103
tert-butyl (4R)-2,2-dimethyl-4-[(1R)-1-(prop-2-enylamino)but-3-enyl]-1,3-oxazolidine-3-carboxylate
CID 102325621

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-but-3-enoxyethylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-but-3-enoxyethylamino)methyl]pyrrolidine-1-carboxylate (CID 106397320) is tert-butyl 2-[(2-but-3-enoxyethylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-but-3-enoxyethylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-but-3-enoxyethylamino)methyl]pyrrolidine-1-carboxylate is C=CCCOCCNCC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-but-3-enoxyethylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is OJLSUBCTLKJQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-5-6-11-20-12-9-17-13-14-8-7-10-18(14)15(19)21-16(2,3)4/h5,14,17H,1,6-13H2,2-4H3.
What are the key properties of tert-butyl 2-[(2-but-3-enoxyethylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(2-but-3-enoxyethylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 298.43 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-but-3-enoxyethylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106397320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).