phenyl (3S)-pyrrolidine-3-carboxylate

C11H13NO2 — CID 130688527

IUPACphenyl (3S)-pyrrolidine-3-carboxylate
SMILESO=C(Oc1ccccc1)[C@H]1CCNC1
InChIInChI=1S/C11H13NO2/c13-11(9-6-7-12-8-9)14-10-4-2-1-3-5-10/h1-5,9,12H,6-8H2/t9-/m0/s1
InChIKeyLLDOXROHDCEDDK-VIFPVBQESA-N
MW191.23 g/mol
LogP1.20
Rot. Bonds2

About phenyl (3S)-pyrrolidine-3-carboxylate

phenyl (3S)-pyrrolidine-3-carboxylate (PubChem CID 130688527) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is phenyl (3S)-pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namephenyl (3S)-pyrrolidine-3-carboxylate
PubChem CID130688527
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Namephenyl (3S)-pyrrolidine-3-carboxylate
SMILESO=C(Oc1ccccc1)[C@H]1CCNC1
InChIInChI=1S/C11H13NO2/c13-11(9-6-7-12-8-9)14-10-4-2-1-3-5-10/h1-5,9,12H,6-8H2/t9-/m0/s1
InChIKeyLLDOXROHDCEDDK-VIFPVBQESA-N
XLogP1.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl piperidine-3-carboxylate
CID 13360551
hydron;phenyl cycloheptanecarboxylate
CID 174768034
phenyl-[(3R)-pyrrolidin-3-yl]methanone
CID 86327261
[(1R)-1-phenylpropyl] pyrrolidine-3-carboxylate
CID 175006452
phenylmethoxycarbonylamino pyrrolidine-3-carboxylate
CID 175425879
1-azabicyclo[2.2.2]octane;phenyl cyclopropanecarboxylate
CID 174407037
(2-hydroxyphenyl) piperidine-4-carboxylate
CID 117125932
trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 15685593
phenyl 4-ethylcyclohexane-1-carboxylate
CID 53401345
methyl pyrrolidine-3-carboxylate
CID 4114360
(4-phenylphenyl) cyclopentanecarboxylate
CID 1234522
phenyl 2-phenylcyclobutane-1-carboxylate
CID 143786245

Frequently Asked Questions

What is the IUPAC name of phenyl (3S)-pyrrolidine-3-carboxylate?
The IUPAC name of phenyl (3S)-pyrrolidine-3-carboxylate (CID 130688527) is phenyl (3S)-pyrrolidine-3-carboxylate.
What is the SMILES notation for phenyl (3S)-pyrrolidine-3-carboxylate?
The canonical SMILES for phenyl (3S)-pyrrolidine-3-carboxylate is O=C(Oc1ccccc1)[C@H]1CCNC1.
What is the InChIKey of phenyl (3S)-pyrrolidine-3-carboxylate?
The InChIKey is LLDOXROHDCEDDK-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13NO2/c13-11(9-6-7-12-8-9)14-10-4-2-1-3-5-10/h1-5,9,12H,6-8H2/t9-/m0/s1.
What are the key properties of phenyl (3S)-pyrrolidine-3-carboxylate?
phenyl (3S)-pyrrolidine-3-carboxylate has a molecular weight of 191.23 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3S)-pyrrolidine-3-carboxylate is sourced from PubChem (CID 130688527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).