tert-butyl 3-[(3,4-dichlorophenyl)-hydrazinylmethyl]pyrrolidine-1-carboxylate

C16H23Cl2N3O2 — CID 107093075

IUPACtert-butyl 3-[(3,4-dichlorophenyl)-hydrazinylmethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(NN)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H23Cl2N3O2/c1-16(2,3)23-15(22)21-7-6-11(9-21)14(20-19)10-4-5-12(17)13(18)8-10/h4-5,8,11,14,20H,6-7,9,19H2,1-3H3
InChIKeyJBFWNHJXMFZOES-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.75
Rot. Bonds3

About tert-butyl 3-[(3,4-dichlorophenyl)-hydrazinylmethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(3,4-dichlorophenyl)-hydrazinylmethyl]pyrrolidine-1-carboxylate (PubChem CID 107093075) has the molecular formula C16H23Cl2N3O2 and a molecular weight of 360.29 g/mol. Its IUPAC name is tert-butyl 3-[(3,4-dichlorophenyl)-hydrazinylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3,4-dichlorophenyl)-hydrazinylmethyl]pyrrolidine-1-carboxylate
PubChem CID107093075
Molecular FormulaC16H23Cl2N3O2
Molecular Weight360.29 g/mol
Exact Mass359.12
IUPAC Nametert-butyl 3-[(3,4-dichlorophenyl)-hydrazinylmethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(NN)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H23Cl2N3O2/c1-16(2,3)23-15(22)21-7-6-11(9-21)14(20-19)10-4-5-12(17)13(18)8-10/h4-5,8,11,14,20H,6-7,9,19H2,1-3H3
InChIKeyJBFWNHJXMFZOES-UHFFFAOYSA-N
XLogP3.75
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[hydrazinyl-(5-methylthiophen-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107093189
tert-butyl 3-[cyclopentyloxy-(3,4-dichlorophenyl)methyl]azetidine-1-carboxylate
CID 86722611
tert-butyl 3-[amino-(4-methylphenyl)methyl]pyrrolidine-1-carboxylate
CID 105422160
tert-butyl 3-[methylamino(pyrimidin-5-yl)methyl]pyrrolidine-1-carboxylate
CID 107092259
tert-butyl 3-[methylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107092466
tert-butyl 3-[ethylamino-(6-methyl-3-pyridinyl)methyl]pyrrolidine-1-carboxylate
CID 107092382
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951
tert-butyl 3-[ethylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107092467
tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]piperidine-1-carboxylate
CID 70916211
tert-butyl 4-[2-amino-1-(4-propan-2-ylphenyl)ethyl]piperidine-1-carboxylate
CID 112538815
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl (1R,6S,7S)-7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 71024668

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3,4-dichlorophenyl)-hydrazinylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3,4-dichlorophenyl)-hydrazinylmethyl]pyrrolidine-1-carboxylate (CID 107093075) is tert-butyl 3-[(3,4-dichlorophenyl)-hydrazinylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3,4-dichlorophenyl)-hydrazinylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3,4-dichlorophenyl)-hydrazinylmethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(NN)c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-[(3,4-dichlorophenyl)-hydrazinylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is JBFWNHJXMFZOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2N3O2/c1-16(2,3)23-15(22)21-7-6-11(9-21)14(20-19)10-4-5-12(17)13(18)8-10/h4-5,8,11,14,20H,6-7,9,19H2,1-3H3.
What are the key properties of tert-butyl 3-[(3,4-dichlorophenyl)-hydrazinylmethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(3,4-dichlorophenyl)-hydrazinylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 360.29 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3,4-dichlorophenyl)-hydrazinylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107093075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).