tert-butyl 3-cyclopropyl-2-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]pyrrolidine-1-carboxylate

C19H33N3O3 — CID 146098113

IUPACtert-butyl 3-cyclopropyl-2-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCN(C)C/C=C/C(=O)NCC1C(C2CC2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O3/c1-19(2,3)25-18(24)22-12-10-15(14-8-9-14)16(22)13-20-17(23)7-6-11-21(4)5/h6-7,14-16H,8-13H2,1-5H3,(H,20,23)/b7-6+
InChIKeyDVIROZJNMAJZFN-VOTSOKGWSA-N
MW351.49 g/mol
LogP2.26
Rot. Bonds6

About tert-butyl 3-cyclopropyl-2-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-cyclopropyl-2-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 146098113) has the molecular formula C19H33N3O3 and a molecular weight of 351.49 g/mol. Its IUPAC name is tert-butyl 3-cyclopropyl-2-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyclopropyl-2-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID146098113
Molecular FormulaC19H33N3O3
Molecular Weight351.49 g/mol
Exact Mass351.25
IUPAC Nametert-butyl 3-cyclopropyl-2-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCN(C)C/C=C/C(=O)NCC1C(C2CC2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O3/c1-19(2,3)25-18(24)22-12-10-15(14-8-9-14)16(22)13-20-17(23)7-6-11-21(4)5/h6-7,14-16H,8-13H2,1-5H3,(H,20,23)/b7-6+
InChIKeyDVIROZJNMAJZFN-VOTSOKGWSA-N
XLogP2.26
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(azetidin-3-ylmethyl)-4-(dimethylamino)but-2-enamide
CID 178119672
1-O-tert-butyl 2-O-ethyl (2S,3R)-3-cyclopropylpyrrolidine-1,2-dicarboxylate
CID 11748041
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
tert-butyl 1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridine-2-carboxylate
CID 83851604
tert-butyl 6-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 146098049
tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate
CID 178120021
tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate
CID 170139098
tert-butyl (2S,3R)-2-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 96611141
tert-butyl 2-(2-methylpropyl)azetidine-1-carboxylate
CID 143769589
(2R,3R)-3-cyclobutyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86337811
tert-butyl 3-ethynyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 91539868
tert-butyl 3-(aminomethyl)-4-cyclopropylpiperidine-1-carboxylate
CID 83919927

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyclopropyl-2-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-cyclopropyl-2-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]pyrrolidine-1-carboxylate (CID 146098113) is tert-butyl 3-cyclopropyl-2-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyclopropyl-2-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyclopropyl-2-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]pyrrolidine-1-carboxylate is CN(C)C/C=C/C(=O)NCC1C(C2CC2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-cyclopropyl-2-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is DVIROZJNMAJZFN-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H33N3O3/c1-19(2,3)25-18(24)22-12-10-15(14-8-9-14)16(22)13-20-17(23)7-6-11-21(4)5/h6-7,14-16H,8-13H2,1-5H3,(H,20,23)/b7-6+.
What are the key properties of tert-butyl 3-cyclopropyl-2-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-cyclopropyl-2-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 351.49 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyclopropyl-2-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146098113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).