Phenylmethyl (3S)-3-fluoro-1-pyrrolidinecarboxylate

C12H14FNO2 — CID 15197579

IUPACbenzyl (3S)-3-fluoropyrrolidine-1-carboxylate
SMILESC1CN(C[C@H]1F)C(=O)OCC2=CC=CC=C2
InChIInChI=1S/C12H14FNO2/c13-11-6-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2/t11-/m0/s1
InChIKeyDGQYMNWQXVFIBE-NSHDSACASA-N
MW223.24 g/mol
LogP2.20
Rot. Bonds3

About Phenylmethyl (3S)-3-fluoro-1-pyrrolidinecarboxylate

Phenylmethyl (3S)-3-fluoro-1-pyrrolidinecarboxylate (PubChem CID 15197579) has the molecular formula C12H14FNO2 and a molecular weight of 223.24 g/mol. Its IUPAC name is benzyl (3S)-3-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound NamePhenylmethyl (3S)-3-fluoro-1-pyrrolidinecarboxylate
PubChem CID15197579
Molecular FormulaC12H14FNO2
Molecular Weight223.24 g/mol
Exact Mass223.10
IUPAC Namebenzyl (3S)-3-fluoropyrrolidine-1-carboxylate
SMILESC1CN(C[C@H]1F)C(=O)OCC2=CC=CC=C2
InChIInChI=1S/C12H14FNO2/c13-11-6-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2/t11-/m0/s1
InChIKeyDGQYMNWQXVFIBE-NSHDSACASA-N
XLogP2.20
TPSA29.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity241

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyl 4-oxopiperidine-1-carboxylate
CID 643496
Z-D-Prolinol
CID 5314177
(1-Cyano-pyrrolidin-3-yl)-carbamic acid benzyl ester
CID 10198752
3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
Ephedroxane
CID 161171
(S)-(+)-1-Cbz-3-pyrrolidinol
CID 13438604
Benzyl 3-hydroxypyrrolidine-1-carboxylate
CID 560953
1-N-Cbz-3-pyrrolidinone
CID 561203
Benzyl 3-pyrroline-1-carboxylate
CID 643471
Benzyl 3-oxoazetidine-1-carboxylate
CID 10632047
Benzyl 2-oxopyrrolidine-1-carboxylate
CID 10932936
Benzyl 2,3-dihydro-1H-pyrrole-1-carboxylate
CID 11074472

Frequently Asked Questions

What is the IUPAC name of Phenylmethyl (3S)-3-fluoro-1-pyrrolidinecarboxylate?
The IUPAC name of Phenylmethyl (3S)-3-fluoro-1-pyrrolidinecarboxylate (CID 15197579) is benzyl (3S)-3-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for Phenylmethyl (3S)-3-fluoro-1-pyrrolidinecarboxylate?
The canonical SMILES for Phenylmethyl (3S)-3-fluoro-1-pyrrolidinecarboxylate is C1CN(C[C@H]1F)C(=O)OCC2=CC=CC=C2.
What is the InChIKey of Phenylmethyl (3S)-3-fluoro-1-pyrrolidinecarboxylate?
The InChIKey is DGQYMNWQXVFIBE-NSHDSACASA-N. The full InChI is InChI=1S/C12H14FNO2/c13-11-6-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2/t11-/m0/s1.
What are the key properties of Phenylmethyl (3S)-3-fluoro-1-pyrrolidinecarboxylate?
Phenylmethyl (3S)-3-fluoro-1-pyrrolidinecarboxylate has a molecular weight of 223.24 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Phenylmethyl (3S)-3-fluoro-1-pyrrolidinecarboxylate is sourced from PubChem (CID 15197579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).