tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate

C13H21ClF2N2O3 — CID 146077061

IUPACtert-butyl 2-[[(2-chloroacetyl)amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1(C)CNC(=O)CCl
InChIInChI=1S/C13H21ClF2N2O3/c1-11(2,3)21-10(20)18-8-13(15,16)6-12(18,4)7-17-9(19)5-14/h5-8H2,1-4H3,(H,17,19)
InChIKeyKRHQBPMIVTYCKE-UHFFFAOYSA-N
MW326.77 g/mol
LogP2.38
Rot. Bonds3

About tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate

tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate (PubChem CID 146077061) has the molecular formula C13H21ClF2N2O3 and a molecular weight of 326.77 g/mol. Its IUPAC name is tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(2-chloroacetyl)amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate
PubChem CID146077061
Molecular FormulaC13H21ClF2N2O3
Molecular Weight326.77 g/mol
Exact Mass326.12
IUPAC Nametert-butyl 2-[[(2-chloroacetyl)amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1(C)CNC(=O)CCl
InChIInChI=1S/C13H21ClF2N2O3/c1-11(2,3)21-10(20)18-8-13(15,16)6-12(18,4)7-17-9(19)5-14/h5-8H2,1-4H3,(H,17,19)
InChIKeyKRHQBPMIVTYCKE-UHFFFAOYSA-N
XLogP2.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.77
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4,4-difluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 118992770
tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]-2-methylpyrrolidine-1-carboxylate
CID 124566654
tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 146109196
tert-butyl 4,4-difluoro-2-(3-methoxyoxiran-2-yl)-2-methylpyrrolidine-1-carboxylate
CID 134571057
tert-butyl 2-[[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate
CID 146151563
1-O-tert-butyl 3-O-methyl 5,5-difluoro-3-methylpiperidine-1,3-dicarboxylate
CID 162723963
tert-butyl 4-(hydroxymethyl)-1-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 178200336
tert-butyl (2R)-2-(2-chloroethyl)-2-cyanopyrrolidine-1-carboxylate
CID 86328278
tert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate
CID 15830736
tert-butyl (2R,4S)-4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 125424082
tert-butyl 4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 126838253
4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 118238044

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate (CID 146077061) is tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)CC1(C)CNC(=O)CCl.
What is the InChIKey of tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate?
The InChIKey is KRHQBPMIVTYCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClF2N2O3/c1-11(2,3)21-10(20)18-8-13(15,16)6-12(18,4)7-17-9(19)5-14/h5-8H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate?
tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate has a molecular weight of 326.77 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 146077061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).