tert-butyl (2S)-2-[(E)-[methyl(propan-2-ylcarbamoyl)hydrazinylidene]methyl]pyrrolidine-1-carboxylate

C15H28N4O3 — CID 177428828

IUPACtert-butyl (2S)-2-[(E)-[methyl(propan-2-ylcarbamoyl)hydrazinylidene]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)NC(=O)N(C)/N=C/[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N4O3/c1-11(2)17-13(20)18(6)16-10-12-8-7-9-19(12)14(21)22-15(3,4)5/h10-12H,7-9H2,1-6H3,(H,17,20)/b16-10+/t12-/m0/s1
InChIKeyYMKGTVFQHXOEID-SEJMYLSOSA-N
MW312.41 g/mol
LogP2.42
Rot. Bonds3

About tert-butyl (2S)-2-[(E)-[methyl(propan-2-ylcarbamoyl)hydrazinylidene]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(E)-[methyl(propan-2-ylcarbamoyl)hydrazinylidene]methyl]pyrrolidine-1-carboxylate (PubChem CID 177428828) has the molecular formula C15H28N4O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E)-[methyl(propan-2-ylcarbamoyl)hydrazinylidene]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(E)-[methyl(propan-2-ylcarbamoyl)hydrazinylidene]methyl]pyrrolidine-1-carboxylate
PubChem CID177428828
Molecular FormulaC15H28N4O3
Molecular Weight312.41 g/mol
Exact Mass312.22
IUPAC Nametert-butyl (2S)-2-[(E)-[methyl(propan-2-ylcarbamoyl)hydrazinylidene]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)NC(=O)N(C)/N=C/[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N4O3/c1-11(2)17-13(20)18(6)16-10-12-8-7-9-19(12)14(21)22-15(3,4)5/h10-12H,7-9H2,1-6H3,(H,17,20)/b16-10+/t12-/m0/s1
InChIKeyYMKGTVFQHXOEID-SEJMYLSOSA-N
XLogP2.42
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate
CID 101233094
tert-butyl 2-[(E)-2-fluoro-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate
CID 23237083
tert-butyl (2R)-2-[[(R)-tert-butylsulfinyl]iminomethyl]pyrrolidine-1-carboxylate
CID 121394192
tert-butyl (2R)-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]pyrrolidine-1-carboxylate
CID 121394190
CID 171369565
CID 171369565
tert-butyl (2S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 11118647
tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 56993490
tert-butyl 2-(2-chloroethenyl)pyrrolidine-1-carboxylate
CID 150319571
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-4-methylpent-1-enyl]pyrrolidine-1-carboxylate
CID 11722990
(Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 118937301
tert-butyl (2S)-2-[(1R)-1-(dimethylamino)ethyl]piperidine-1-carboxylate
CID 97175237

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(E)-[methyl(propan-2-ylcarbamoyl)hydrazinylidene]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(E)-[methyl(propan-2-ylcarbamoyl)hydrazinylidene]methyl]pyrrolidine-1-carboxylate (CID 177428828) is tert-butyl (2S)-2-[(E)-[methyl(propan-2-ylcarbamoyl)hydrazinylidene]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(E)-[methyl(propan-2-ylcarbamoyl)hydrazinylidene]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(E)-[methyl(propan-2-ylcarbamoyl)hydrazinylidene]methyl]pyrrolidine-1-carboxylate is CC(C)NC(=O)N(C)/N=C/[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(E)-[methyl(propan-2-ylcarbamoyl)hydrazinylidene]methyl]pyrrolidine-1-carboxylate?
The InChIKey is YMKGTVFQHXOEID-SEJMYLSOSA-N. The full InChI is InChI=1S/C15H28N4O3/c1-11(2)17-13(20)18(6)16-10-12-8-7-9-19(12)14(21)22-15(3,4)5/h10-12H,7-9H2,1-6H3,(H,17,20)/b16-10+/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(E)-[methyl(propan-2-ylcarbamoyl)hydrazinylidene]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(E)-[methyl(propan-2-ylcarbamoyl)hydrazinylidene]methyl]pyrrolidine-1-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(E)-[methyl(propan-2-ylcarbamoyl)hydrazinylidene]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177428828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).