tert-butyl 3-[(2-chloroacetyl)amino]-3-(hydroxymethyl)pyrrolidine-1-carboxylate

C12H21ClN2O4 — CID 175365858

IUPACtert-butyl 3-[(2-chloroacetyl)amino]-3-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(NC(=O)CCl)C1
InChIInChI=1S/C12H21ClN2O4/c1-11(2,3)19-10(18)15-5-4-12(7-15,8-16)14-9(17)6-13/h16H,4-8H2,1-3H3,(H,14,17)
InChIKeyGJKJMYSAZJYJRH-UHFFFAOYSA-N
MW292.76 g/mol
LogP0.71
Rot. Bonds3

About tert-butyl 3-[(2-chloroacetyl)amino]-3-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl 3-[(2-chloroacetyl)amino]-3-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 175365858) has the molecular formula C12H21ClN2O4 and a molecular weight of 292.76 g/mol. Its IUPAC name is tert-butyl 3-[(2-chloroacetyl)amino]-3-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-chloroacetyl)amino]-3-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID175365858
Molecular FormulaC12H21ClN2O4
Molecular Weight292.76 g/mol
Exact Mass292.12
IUPAC Nametert-butyl 3-[(2-chloroacetyl)amino]-3-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(NC(=O)CCl)C1
InChIInChI=1S/C12H21ClN2O4/c1-11(2,3)19-10(18)15-5-4-12(7-15,8-16)14-9(17)6-13/h16H,4-8H2,1-3H3,(H,14,17)
InChIKeyGJKJMYSAZJYJRH-UHFFFAOYSA-N
XLogP0.71
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-ethyl-3-(methylamino)pyrrolidine-1-carboxylate
CID 145231619
tert-butyl 3-(hydroxymethyl)-3-(methylamino)azetidine-1-carboxylate
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tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
tert-butyl 7-(2-chloroacetyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
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tert-butyl (4R)-3,3-difluoro-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
CID 97290046
tert-butyl (3S)-3-amino-3-(hydroxymethyl)piperidine-1-carboxylate
CID 96892899
tert-butyl 3-amino-3-(hydroxymethyl)piperidine-1-carboxylate
CID 82662965
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
1-O-tert-butyl 3-O-(chloromethyl) 3-ethylpyrrolidine-1,3-dicarboxylate
CID 165439576
tert-butyl 4-(benzylamino)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 146249261
tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate;methanol
CID 156848744

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-chloroacetyl)amino]-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-chloroacetyl)amino]-3-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 175365858) is tert-butyl 3-[(2-chloroacetyl)amino]-3-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-chloroacetyl)amino]-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-chloroacetyl)amino]-3-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CO)(NC(=O)CCl)C1.
What is the InChIKey of tert-butyl 3-[(2-chloroacetyl)amino]-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is GJKJMYSAZJYJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O4/c1-11(2,3)19-10(18)15-5-4-12(7-15,8-16)14-9(17)6-13/h16H,4-8H2,1-3H3,(H,14,17).
What are the key properties of tert-butyl 3-[(2-chloroacetyl)amino]-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-[(2-chloroacetyl)amino]-3-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 292.76 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-chloroacetyl)amino]-3-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 175365858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).