benzyl (4S)-4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate

C18H21F2NO4 — CID 10991811

IUPACbenzyl (4S)-4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)C1([C@H]2CN(C(=O)OCc3ccccc3)CC2(F)F)CC1
InChIInChI=1S/C18H21F2NO4/c1-2-24-15(22)17(8-9-17)14-10-21(12-18(14,19)20)16(23)25-11-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-/m1/s1
InChIKeyLULSMBFZTUSVIM-CQSZACIVSA-N
MW353.37 g/mol
LogP3.23
Rot. Bonds5

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

benzyl (4S)-4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate (PubChem CID 10991811) has the molecular formula C18H21F2NO4 and a molecular weight of 353.37 g/mol. Its IUPAC name is benzyl (4S)-4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate
PubChem CID10991811
Molecular FormulaC18H21F2NO4
Molecular Weight353.37 g/mol
Exact Mass353.14
IUPAC Namebenzyl (4S)-4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)C1([C@H]2CN(C(=O)OCc3ccccc3)CC2(F)F)CC1
InChIInChI=1S/C18H21F2NO4/c1-2-24-15(22)17(8-9-17)14-10-21(12-18(14,19)20)16(23)25-11-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-/m1/s1
InChIKeyLULSMBFZTUSVIM-CQSZACIVSA-N
XLogP3.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.23
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
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
1-benzyl 2-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 49757938
6-Benzyl 1-ethyl 6-azaspiro[2.5]octane-1,6-dicarboxylate
CID 59395231
rac-(3R,4R)-1-((benzyloxy)carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 70207030
rac-(3R,4R)-1-((benzyloxy)carbonyl)-4-(difluoromethyl)pyrrolidine-3-carboxylic acid
CID 121604476
2-O-benzyl 1-O-tert-butyl (2S)-4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate
CID 11727918
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

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate?
The IUPAC name of benzyl (4S)-4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate (CID 10991811) is benzyl (4S)-4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (4S)-4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (4S)-4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate is CCOC(=O)C1([C@H]2CN(C(=O)OCc3ccccc3)CC2(F)F)CC1.
What is the InChIKey of benzyl (4S)-4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate?
The InChIKey is LULSMBFZTUSVIM-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21F2NO4/c1-2-24-15(22)17(8-9-17)14-10-21(12-18(14,19)20)16(23)25-11-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-/m1/s1.
What are the key properties of benzyl (4S)-4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate?
benzyl (4S)-4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate has a molecular weight of 353.37 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 10991811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).