benzyl (3S,4R)-3-(1-ethoxycarbonylcyclopropyl)-4-fluoropyrrolidine-1-carboxylate

C18H22FNO4 — CID 10893025

IUPACbenzyl (3S,4R)-3-(1-ethoxycarbonylcyclopropyl)-4-fluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)C1([C@H]2CN(C(=O)OCc3ccccc3)C[C@@H]2F)CC1
InChIInChI=1S/C18H22FNO4/c1-2-23-16(21)18(8-9-18)14-10-20(11-15(14)19)17(22)24-12-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3/t14-,15-/m0/s1
InChIKeyWIAFCEFEMCYZJW-GJZGRUSLSA-N
MW335.38 g/mol
LogP2.94
Rot. Bonds5

About benzyl (3S,4R)-3-(1-ethoxycarbonylcyclopropyl)-4-fluoropyrrolidine-1-carboxylate

benzyl (3S,4R)-3-(1-ethoxycarbonylcyclopropyl)-4-fluoropyrrolidine-1-carboxylate (PubChem CID 10893025) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is benzyl (3S,4R)-3-(1-ethoxycarbonylcyclopropyl)-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R)-3-(1-ethoxycarbonylcyclopropyl)-4-fluoropyrrolidine-1-carboxylate
PubChem CID10893025
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Namebenzyl (3S,4R)-3-(1-ethoxycarbonylcyclopropyl)-4-fluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)C1([C@H]2CN(C(=O)OCc3ccccc3)C[C@@H]2F)CC1
InChIInChI=1S/C18H22FNO4/c1-2-23-16(21)18(8-9-18)14-10-20(11-15(14)19)17(22)24-12-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3/t14-,15-/m0/s1
InChIKeyWIAFCEFEMCYZJW-GJZGRUSLSA-N
XLogP2.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Pyrrolidinedicarboxylic acid, 4-ethyl-, 1-(phenylmethyl) ester, (3R,4S)-
CID 89439875
3-Benzyl 1-tert-butyl pyrrolidine-1,3-dicarboxylate
CID 12162212
Benzyl ethyl piperidine-1,3-dicarboxylate
CID 17999271
5-[(Benzyloxy)carbonyl]-5-azaspiro[2.4]heptane-1-carboxylic acid
CID 18412246
6-benzyl 5-tert-butyl (6S)-5-azaspiro(2.4)heptane-5,6-dicarboxylate
CID 25324051
1-[(Phenylmethoxy)carbonyl]-3-pyrrolidineacetic acid
CID 44828596
6-Benzyl 1-ethyl 6-azaspiro[2.5]octane-1,6-dicarboxylate
CID 59395231
trans-1-[(Benzyloxy)carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 93077842
2-benzyl 1-tert-butyl (2R,3S)-3-fluoropyrrolidine-1,2-dicarboxylate
CID 15547570
(2R,3R)-3-Fluoro-pyrrolidine-1,2-dicarboxylic acid 2-benzyl ester 1-tert-butyl ester
CID 68284516
3,3-Difluoropyrrolidine-1,2-dicarboxylic acid 1-benzyl 2-tert-butyl ester
CID 118865475
1-Benzyl 4-ethyl piperidine-1,4-dicarboxylate
CID 15289672

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-3-(1-ethoxycarbonylcyclopropyl)-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S,4R)-3-(1-ethoxycarbonylcyclopropyl)-4-fluoropyrrolidine-1-carboxylate (CID 10893025) is benzyl (3S,4R)-3-(1-ethoxycarbonylcyclopropyl)-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R)-3-(1-ethoxycarbonylcyclopropyl)-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4R)-3-(1-ethoxycarbonylcyclopropyl)-4-fluoropyrrolidine-1-carboxylate is CCOC(=O)C1([C@H]2CN(C(=O)OCc3ccccc3)C[C@@H]2F)CC1.
What is the InChIKey of benzyl (3S,4R)-3-(1-ethoxycarbonylcyclopropyl)-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is WIAFCEFEMCYZJW-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H22FNO4/c1-2-23-16(21)18(8-9-18)14-10-20(11-15(14)19)17(22)24-12-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3/t14-,15-/m0/s1.
What are the key properties of benzyl (3S,4R)-3-(1-ethoxycarbonylcyclopropyl)-4-fluoropyrrolidine-1-carboxylate?
benzyl (3S,4R)-3-(1-ethoxycarbonylcyclopropyl)-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 335.38 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-3-(1-ethoxycarbonylcyclopropyl)-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 10893025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).