tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]-2-methylpyrrolidine-1-carboxylate

C13H23ClN2O3 — CID 124566654

IUPACtert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]1(C)CNC(=O)CCl
InChIInChI=1S/C13H23ClN2O3/c1-12(2,3)19-11(18)16-7-5-6-13(16,4)9-15-10(17)8-14/h5-9H2,1-4H3,(H,15,17)/t13-/m0/s1
InChIKeyRPXHGUDCDWZJDJ-ZDUSSCGKSA-N
MW290.79 g/mol
LogP2.13
Rot. Bonds3

About tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 124566654) has the molecular formula C13H23ClN2O3 and a molecular weight of 290.79 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]-2-methylpyrrolidine-1-carboxylate
PubChem CID124566654
Molecular FormulaC13H23ClN2O3
Molecular Weight290.79 g/mol
Exact Mass290.14
IUPAC Nametert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]1(C)CNC(=O)CCl
InChIInChI=1S/C13H23ClN2O3/c1-12(2,3)19-11(18)16-7-5-6-13(16,4)9-15-10(17)8-14/h5-9H2,1-4H3,(H,15,17)/t13-/m0/s1
InChIKeyRPXHGUDCDWZJDJ-ZDUSSCGKSA-N
XLogP2.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 52.13
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 2-[[(2-chloroacetyl)amino]methyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 146109196
tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate
CID 146077061
tert-butyl (2R)-2-(hydroxymethyl)-2-methylazepane-1-carboxylate
CID 129462520
2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
CID 115048061
tert-butyl (2R)-2-(2-chloroethyl)-2-cyanopyrrolidine-1-carboxylate
CID 86328278
ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
tert-butyl (2R)-2-amino-2-methylpyrrolidine-1-carboxylate
CID 154191796
tert-butyl (2R)-2-(3-chloropropyl)-2-cyanopyrrolidine-1-carboxylate
CID 124580118
tert-butyl 2-ethyl-2-formylpyrrolidine-1-carboxylate
CID 130067790
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpyrrolidine-2-carboxylic acid
CID 4205688
tert-butyl 2-formyl-2-(2-oxoethyl)pyrrolidine-1-carboxylate
CID 143508321
tert-butyl 2-methyl-2-[[[5-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 123774890

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]-2-methylpyrrolidine-1-carboxylate (CID 124566654) is tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]-2-methylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@]1(C)CNC(=O)CCl.
What is the InChIKey of tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is RPXHGUDCDWZJDJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H23ClN2O3/c1-12(2,3)19-11(18)16-7-5-6-13(16,4)9-15-10(17)8-14/h5-9H2,1-4H3,(H,15,17)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 290.79 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 124566654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).