benzyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate

C17H23NO4 — CID 10852107

IUPACbenzyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate
SMILESCC1(C)OC[C@H]([C@@H]2CCCN2C(=O)OCc2ccccc2)O1
InChIInChI=1S/C17H23NO4/c1-17(2)21-12-15(22-17)14-9-6-10-18(14)16(19)20-11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-12H2,1-2H3/t14-,15+/m0/s1
InChIKeySZVSLMWQQFBRSF-LSDHHAIUSA-N
MW305.37 g/mol
LogP2.94
Rot. Bonds3

About benzyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate (PubChem CID 10852107) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is benzyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate
PubChem CID10852107
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namebenzyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate
SMILESCC1(C)OC[C@H]([C@@H]2CCCN2C(=O)OCc2ccccc2)O1
InChIInChI=1S/C17H23NO4/c1-17(2)21-12-15(22-17)14-9-6-10-18(14)16(19)20-11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-12H2,1-2H3/t14-,15+/m0/s1
InChIKeySZVSLMWQQFBRSF-LSDHHAIUSA-N
XLogP2.94
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
Ephedroxane
CID 161171
2-Carboxymethoxymethyl-pyrrolidine-1-carboxylic acid benzyl ester
CID 23316617
(4S,5S)-3,4-Dimethyl-5-phenyl-1,3-oxazolidin-2-one
CID 177727
8-[3-(Benzyloxy)propyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70787813
2-(1,1-Dimethylethyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate
CID 7019799
3-Hexyl-5-phenyl-1,3-oxazolidin-2-one
CID 45113361
Benzyl 2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 46945504
2-[2-(4-Methoxymethyl-[1,3]dioxolan-2-yl)-pyrrolidine-1-carbonyl]-pyrrolidine-1-carboxylic acid benzyl ester
CID 44458556
Benzyl 4-(hydroxymethyl)-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 391522
1-Benzyl 2-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 86085
(2r,3r,4r)-N-benzyloxylcarbonyl-2-benzyloxymethyl-4-fluoro-3-hydroxyl-pyrrolidine
CID 129713816

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate (CID 10852107) is benzyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate is CC1(C)OC[C@H]([C@@H]2CCCN2C(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate?
The InChIKey is SZVSLMWQQFBRSF-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2)21-12-15(22-17)14-9-6-10-18(14)16(19)20-11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-12H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of benzyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10852107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).