benzyl 3-(1-ethoxycarbonylcyclopropyl)-4-methylpyrrolidine-1-carboxylate

C19H25NO4 — CID 21260993

IUPACbenzyl 3-(1-ethoxycarbonylcyclopropyl)-4-methylpyrrolidine-1-carboxylate
SMILESCCOC(=O)C1(C2CN(C(=O)OCc3ccccc3)CC2C)CC1
InChIInChI=1S/C19H25NO4/c1-3-23-17(21)19(9-10-19)16-12-20(11-14(16)2)18(22)24-13-15-7-5-4-6-8-15/h4-8,14,16H,3,9-13H2,1-2H3
InChIKeyUCFZTNBSGMYFFS-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.23
Rot. Bonds5

About benzyl 3-(1-ethoxycarbonylcyclopropyl)-4-methylpyrrolidine-1-carboxylate

benzyl 3-(1-ethoxycarbonylcyclopropyl)-4-methylpyrrolidine-1-carboxylate (PubChem CID 21260993) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is benzyl 3-(1-ethoxycarbonylcyclopropyl)-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(1-ethoxycarbonylcyclopropyl)-4-methylpyrrolidine-1-carboxylate
PubChem CID21260993
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Namebenzyl 3-(1-ethoxycarbonylcyclopropyl)-4-methylpyrrolidine-1-carboxylate
SMILESCCOC(=O)C1(C2CN(C(=O)OCc3ccccc3)CC2C)CC1
InChIInChI=1S/C19H25NO4/c1-3-23-17(21)19(9-10-19)16-12-20(11-14(16)2)18(22)24-13-15-7-5-4-6-8-15/h4-8,14,16H,3,9-13H2,1-2H3
InChIKeyUCFZTNBSGMYFFS-UHFFFAOYSA-N
XLogP3.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-O-benzyl 1-O-ethyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate
CID 22100517
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
benzyl (1S,5R,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 71081781
1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
CID 155818759
3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate
CID 57134384
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
1-O-benzyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate
CID 169265710
(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89439878
1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate
CID 125479602
1-O-benzyl 3-O-ethyl (3S,5S)-5-fluoropiperidine-1,3-dicarboxylate
CID 99770766
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1-ethoxycarbonylcyclopropyl)-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-(1-ethoxycarbonylcyclopropyl)-4-methylpyrrolidine-1-carboxylate (CID 21260993) is benzyl 3-(1-ethoxycarbonylcyclopropyl)-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(1-ethoxycarbonylcyclopropyl)-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-(1-ethoxycarbonylcyclopropyl)-4-methylpyrrolidine-1-carboxylate is CCOC(=O)C1(C2CN(C(=O)OCc3ccccc3)CC2C)CC1.
What is the InChIKey of benzyl 3-(1-ethoxycarbonylcyclopropyl)-4-methylpyrrolidine-1-carboxylate?
The InChIKey is UCFZTNBSGMYFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-3-23-17(21)19(9-10-19)16-12-20(11-14(16)2)18(22)24-13-15-7-5-4-6-8-15/h4-8,14,16H,3,9-13H2,1-2H3.
What are the key properties of benzyl 3-(1-ethoxycarbonylcyclopropyl)-4-methylpyrrolidine-1-carboxylate?
benzyl 3-(1-ethoxycarbonylcyclopropyl)-4-methylpyrrolidine-1-carboxylate has a molecular weight of 331.41 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 3-(1-ethoxycarbonylcyclopropyl)-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 21260993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).