benzyl (2S,4R)-2-(fluoromethyl)-4-methoxypyrrolidine-1-carboxylate

C14H18FNO3 — CID 86724496

IUPACbenzyl (2S,4R)-2-(fluoromethyl)-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@@H](CF)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H18FNO3/c1-18-13-7-12(8-15)16(9-13)14(17)19-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13+/m0/s1
InChIKeyWEXQKKKHEUQIGX-QWHCGFSZSA-N
MW267.30 g/mol
LogP2.38
Rot. Bonds4

About benzyl (2S,4R)-2-(fluoromethyl)-4-methoxypyrrolidine-1-carboxylate

benzyl (2S,4R)-2-(fluoromethyl)-4-methoxypyrrolidine-1-carboxylate (PubChem CID 86724496) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is benzyl (2S,4R)-2-(fluoromethyl)-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-2-(fluoromethyl)-4-methoxypyrrolidine-1-carboxylate
PubChem CID86724496
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Namebenzyl (2S,4R)-2-(fluoromethyl)-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@@H](CF)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H18FNO3/c1-18-13-7-12(8-15)16(9-13)14(17)19-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13+/m0/s1
InChIKeyWEXQKKKHEUQIGX-QWHCGFSZSA-N
XLogP2.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Phenyl-1,3-oxazolidin-2-one
CID 202193
3,4-Dimethyl-5-phenyl-1,3-oxazolidine
CID 434666
Mlv 6976
CID 65882
Z-D-Prolinol
CID 5314177
(5S)-5-phenyl-1,3-oxazolidin-2-one
CID 10855806
3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
(S)-(+)-1-Cbz-3-pyrrolidinol
CID 13438604
Benzyl 3-hydroxypyrrolidine-1-carboxylate
CID 560953
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
4-Methyl-5-phenyl-2-oxazolidinone, (4S,5R)-
CID 853161
Benzyl 6-oxa-3-azabicyclo(3.1.0)hexane-3-carboxylate
CID 22147363
(4R,5S)-3-[3-(Azepan-1-yl)propyl]-4-(2-methylpropyl)-5-phenyl-1,3-oxazolidin-2-one--hydrogen chloride (1/1)
CID 13713368

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-2-(fluoromethyl)-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-2-(fluoromethyl)-4-methoxypyrrolidine-1-carboxylate (CID 86724496) is benzyl (2S,4R)-2-(fluoromethyl)-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-2-(fluoromethyl)-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-2-(fluoromethyl)-4-methoxypyrrolidine-1-carboxylate is CO[C@@H]1C[C@@H](CF)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2S,4R)-2-(fluoromethyl)-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is WEXQKKKHEUQIGX-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-18-13-7-12(8-15)16(9-13)14(17)19-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of benzyl (2S,4R)-2-(fluoromethyl)-4-methoxypyrrolidine-1-carboxylate?
benzyl (2S,4R)-2-(fluoromethyl)-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 267.30 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-2-(fluoromethyl)-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 86724496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).