[(1R)-1-chloro-2-oxoethyl] pyrrolidine-1-carboxylate

C7H10ClNO3 — CID 175450453

IUPAC[(1R)-1-chloro-2-oxoethyl] pyrrolidine-1-carboxylate
SMILESO=C[C@@H](Cl)OC(=O)N1CCCC1
InChIInChI=1S/C7H10ClNO3/c8-6(5-10)12-7(11)9-3-1-2-4-9/h5-6H,1-4H2/t6-/m0/s1
InChIKeySHHPGBMXVZZCCV-LURJTMIESA-N
MW191.61 g/mol
LogP0.98
Rot. Bonds2

About [(1R)-1-chloro-2-oxoethyl] pyrrolidine-1-carboxylate

[(1R)-1-chloro-2-oxoethyl] pyrrolidine-1-carboxylate (PubChem CID 175450453) has the molecular formula C7H10ClNO3 and a molecular weight of 191.61 g/mol. Its IUPAC name is [(1R)-1-chloro-2-oxoethyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(1R)-1-chloro-2-oxoethyl] pyrrolidine-1-carboxylate
PubChem CID175450453
Molecular FormulaC7H10ClNO3
Molecular Weight191.61 g/mol
Exact Mass191.03
IUPAC Name[(1R)-1-chloro-2-oxoethyl] pyrrolidine-1-carboxylate
SMILESO=C[C@@H](Cl)OC(=O)N1CCCC1
InChIInChI=1S/C7H10ClNO3/c8-6(5-10)12-7(11)9-3-1-2-4-9/h5-6H,1-4H2/t6-/m0/s1
InChIKeySHHPGBMXVZZCCV-LURJTMIESA-N
XLogP0.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.61
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(pyrrolidine-1-carbonyloxy)butan-2-yl pyrrolidine-1-carboxylate
CID 118272075
(1-iodo-2,2-dimethylpropyl) pyrrolidine-1-carboxylate
CID 169006679
[(1S)-1-hydroxypropyl] pyrrolidine-1-carboxylate
CID 175255491
3-methylbutan-2-yl piperidine-1-carboxylate
CID 127537756
[cyano(hydroxy)methyl] pyrrolidine-1-carboxylate
CID 177108036
[(2R)-3,3-dimethylbutan-2-yl] piperidine-1-carboxylate
CID 134419210
[2-ethoxy-2-oxo-1-(piperidine-1-carbonyloxy)ethyl] piperidine-1-carboxylate
CID 121305988
piperidine-1-carboperoxoic acid
CID 18434275
ethyl azacycloundecane-1-carboxylate
CID 67670496
ethyl pyrrolidine-1-carboxylate;methanol
CID 153400940
1-fluorobutyl piperidine-1-carboxylate
CID 68735520
1-chloroethyl 4-methylpiperazine-1-carboxylate;hydrochloride
CID 86696298

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-chloro-2-oxoethyl] pyrrolidine-1-carboxylate?
The IUPAC name of [(1R)-1-chloro-2-oxoethyl] pyrrolidine-1-carboxylate (CID 175450453) is [(1R)-1-chloro-2-oxoethyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [(1R)-1-chloro-2-oxoethyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [(1R)-1-chloro-2-oxoethyl] pyrrolidine-1-carboxylate is O=C[C@@H](Cl)OC(=O)N1CCCC1.
What is the InChIKey of [(1R)-1-chloro-2-oxoethyl] pyrrolidine-1-carboxylate?
The InChIKey is SHHPGBMXVZZCCV-LURJTMIESA-N. The full InChI is InChI=1S/C7H10ClNO3/c8-6(5-10)12-7(11)9-3-1-2-4-9/h5-6H,1-4H2/t6-/m0/s1.
What are the key properties of [(1R)-1-chloro-2-oxoethyl] pyrrolidine-1-carboxylate?
[(1R)-1-chloro-2-oxoethyl] pyrrolidine-1-carboxylate has a molecular weight of 191.61 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-chloro-2-oxoethyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 175450453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).