tert-butyl N-[(E)-4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]but-2-enyl]carbamate

C17H31N3O2 — CID 107253085

IUPACtert-butyl N-[(E)-4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]but-2-enyl]carbamate
SMILESCC1CC(NC/C=C/CNC(=O)OC(C)(C)C)CN1C1CC1
InChIInChI=1S/C17H31N3O2/c1-13-11-14(12-20(13)15-7-8-15)18-9-5-6-10-19-16(21)22-17(2,3)4/h5-6,13-15,18H,7-12H2,1-4H3,(H,19,21)/b6-5+
InChIKeyBQFOMAMDXKNGSU-AATRIKPKSA-N
MW309.45 g/mol
LogP2.28
Rot. Bonds6

About tert-butyl N-[(E)-4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]but-2-enyl]carbamate

tert-butyl N-[(E)-4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]but-2-enyl]carbamate (PubChem CID 107253085) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]but-2-enyl]carbamate
PubChem CID107253085
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Nametert-butyl N-[(E)-4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]but-2-enyl]carbamate
SMILESCC1CC(NC/C=C/CNC(=O)OC(C)(C)C)CN1C1CC1
InChIInChI=1S/C17H31N3O2/c1-13-11-14(12-20(13)15-7-8-15)18-9-5-6-10-19-16(21)22-17(2,3)4/h5-6,13-15,18H,7-12H2,1-4H3,(H,19,21)/b6-5+
InChIKeyBQFOMAMDXKNGSU-AATRIKPKSA-N
XLogP2.28
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(E)-4-(cyclobutylamino)but-2-enyl]carbamate
CID 107253047
tert-butyl N-[(E)-4-[(1-methylpiperidin-4-yl)amino]but-2-enyl]carbamate
CID 107252674
tert-butyl N-[(E)-4-[(4-methoxycyclohexyl)amino]but-2-enyl]carbamate
CID 99799409
tert-butyl N-[(E)-4-(thiolan-3-ylamino)but-2-enyl]carbamate
CID 107253019
2-amino-N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-2-methylpropanamide
CID 119900290
4-[[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 104964096
tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate
CID 18947920
tert-butyl N-[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]ethyl]carbamate
CID 107093592
1-cyclopropyl-N-(2-ethylsulfonylethyl)-5-methylpyrrolidin-3-amine
CID 103780983
1-cyclopropyl-5-methyl-N-(2-methylsulfinylethyl)pyrrolidin-3-amine
CID 115720797
tert-butyl N-[(1-cyclopropylpiperidin-2-yl)methyl]carbamate
CID 175669782
tert-butyl N-[(E)-4-(oxan-4-ylmethylamino)but-2-enyl]carbamate
CID 107253288

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]but-2-enyl]carbamate (CID 107253085) is tert-butyl N-[(E)-4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]but-2-enyl]carbamate is CC1CC(NC/C=C/CNC(=O)OC(C)(C)C)CN1C1CC1.
What is the InChIKey of tert-butyl N-[(E)-4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]but-2-enyl]carbamate?
The InChIKey is BQFOMAMDXKNGSU-AATRIKPKSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-13-11-14(12-20(13)15-7-8-15)18-9-5-6-10-19-16(21)22-17(2,3)4/h5-6,13-15,18H,7-12H2,1-4H3,(H,19,21)/b6-5+.
What are the key properties of tert-butyl N-[(E)-4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]but-2-enyl]carbamate?
tert-butyl N-[(E)-4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]but-2-enyl]carbamate has a molecular weight of 309.45 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]but-2-enyl]carbamate is sourced from PubChem (CID 107253085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).