tert-butyl N-[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]-N-methylcarbamate

C12H21ClN2O3 — CID 66566130

IUPACtert-butyl N-[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(C(=O)CCl)C1
InChIInChI=1S/C12H21ClN2O3/c1-12(2,3)18-11(17)14(4)9-5-6-15(8-9)10(16)7-13/h9H,5-8H2,1-4H3/t9-/m1/s1
InChIKeyBDCJZHQJLBVLAX-SECBINFHSA-N
MW276.76 g/mol
LogP1.69
Rot. Bonds2

About tert-butyl N-[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 66566130) has the molecular formula C12H21ClN2O3 and a molecular weight of 276.76 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID66566130
Molecular FormulaC12H21ClN2O3
Molecular Weight276.76 g/mol
Exact Mass276.12
IUPAC Nametert-butyl N-[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(C(=O)CCl)C1
InChIInChI=1S/C12H21ClN2O3/c1-12(2,3)18-11(17)14(4)9-5-6-15(8-9)10(16)7-13/h9H,5-8H2,1-4H3/t9-/m1/s1
InChIKeyBDCJZHQJLBVLAX-SECBINFHSA-N
XLogP1.69
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-ethylcarbamate
CID 66566153
tert-butyl N-[1-(N,N'-dimethylcarbamimidoyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 75496357
tert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate
CID 71862110
tert-butyl N-methyl-N-(1-propylpiperidin-4-yl)carbamate
CID 63714385
benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
tert-butyl 1-(2-chloroacetyl)piperidine-4-carboxylate
CID 90085069
tert-butyl N-methyl-N-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamate
CID 71861813
methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid
CID 77225686
2-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]acetic acid
CID 66566410
tert-butyl 3-[carbamoyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66758447
tert-butyl N-methyl-N-(1-prop-2-enoylazetidin-3-yl)carbamate
CID 146121110

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]-N-methylcarbamate (CID 66566130) is tert-butyl N-[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CCN(C(=O)CCl)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is BDCJZHQJLBVLAX-SECBINFHSA-N. The full InChI is InChI=1S/C12H21ClN2O3/c1-12(2,3)18-11(17)14(4)9-5-6-15(8-9)10(16)7-13/h9H,5-8H2,1-4H3/t9-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 276.76 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 66566130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).