tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate

C11H20ClNO2 — CID 71630011

IUPACtert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCl)C1
InChIInChI=1S/C11H20ClNO2/c1-11(2,3)15-10(14)13-7-5-9(8-13)4-6-12/h9H,4-8H2,1-3H3
InChIKeyQBFJJWWERKMUEE-UHFFFAOYSA-N
MW233.74 g/mol
LogP2.87
Rot. Bonds2

About tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate

tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate (PubChem CID 71630011) has the molecular formula C11H20ClNO2 and a molecular weight of 233.74 g/mol. Its IUPAC name is tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
PubChem CID71630011
Molecular FormulaC11H20ClNO2
Molecular Weight233.74 g/mol
Exact Mass233.12
IUPAC Nametert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCl)C1
InChIInChI=1S/C11H20ClNO2/c1-11(2,3)15-10(14)13-7-5-9(8-13)4-6-12/h9H,4-8H2,1-3H3
InChIKeyQBFJJWWERKMUEE-UHFFFAOYSA-N
XLogP2.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 167732516
tert-butyl (3S)-3-(2-cyanoethyl)pyrrolidine-1-carboxylate
CID 162761248
tert-butyl 3-(4-hydroxypent-4-enyl)pyrrolidine-1-carboxylate
CID 70323559
tert-butyl (3R)-3-[2-(ethylamino)ethyl]pyrrolidine-1-carboxylate
CID 71635386
tert-butyl (3R)-3-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 130861472
tert-butyl 3-[[hydroxy(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 105488235
2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate
CID 35549272
tert-butyl (3R)-3-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 152550195
tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate
CID 129095066

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate (CID 71630011) is tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCl)C1.
What is the InChIKey of tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate?
The InChIKey is QBFJJWWERKMUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO2/c1-11(2,3)15-10(14)13-7-5-9(8-13)4-6-12/h9H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate has a molecular weight of 233.74 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71630011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).