benzyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidine-1-carboxylate;(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one

C26H36N2O8 — CID 157263511

IUPACbenzyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidine-1-carboxylate;(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one
SMILESCC1(C)OC[C@H]([C@@H]2CNC(=O)C2)O1.CC1(C)OC[C@H]([C@H]2CC(=O)N(C(=O)OCc3ccccc3)C2)O1
InChIInChI=1S/C17H21NO5.C9H15NO3/c1-17(2)22-11-14(23-17)13-8-15(19)18(9-13)16(20)21-10-12-6-4-3-5-7-12;1-9(2)12-5-7(13-9)6-3-8(11)10-4-6/h3-7,13-14H,8-11H2,1-2H3;6-7H,3-5H2,1-2H3,(H,10,11)/t13-,14+;6-,7+/m00/s1
InChIKeyAXSSXPDDEGAXAI-PQENCVIESA-N
MW504.58 g/mol
LogP2.60
Rot. Bonds4

About benzyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidine-1-carboxylate;(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one

benzyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidine-1-carboxylate;(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one (PubChem CID 157263511) has the molecular formula C26H36N2O8 and a molecular weight of 504.58 g/mol. Its IUPAC name is benzyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidine-1-carboxylate;(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Namebenzyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidine-1-carboxylate;(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one
PubChem CID157263511
Molecular FormulaC26H36N2O8
Molecular Weight504.58 g/mol
Exact Mass504.25
IUPAC Namebenzyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidine-1-carboxylate;(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one
SMILESCC1(C)OC[C@H]([C@@H]2CNC(=O)C2)O1.CC1(C)OC[C@H]([C@H]2CC(=O)N(C(=O)OCc3ccccc3)C2)O1
InChIInChI=1S/C17H21NO5.C9H15NO3/c1-17(2)22-11-14(23-17)13-8-15(19)18(9-13)16(20)21-10-12-6-4-3-5-7-12;1-9(2)12-5-7(13-9)6-3-8(11)10-4-6/h3-7,13-14H,8-11H2,1-2H3;6-7H,3-5H2,1-2H3,(H,10,11)/t13-,14+;6-,7+/m00/s1
InChIKeyAXSSXPDDEGAXAI-PQENCVIESA-N
XLogP2.60
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidine-1-carboxylate;(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one with MolForge

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Related Compounds

benzyl 6-oxo-1,3,4,4a,5,7,8,8a-octahydro-2,7-naphthyridine-2-carboxylate
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benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
CID 135016956
benzyl (4R)-4-(2-methylprop-1-enyl)-2-oxopyrrolidine-1-carboxylate
CID 59439531
5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate
CID 5255538
benzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate
CID 170055279
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
5-O-benzyl 2-O-tert-butyl (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2,5-diazaspiro[3.4]octane-2,5-dicarboxylate
CID 11259712
tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate
CID 11025236
benzyl (4R)-4-methyl-2-oxopiperidine-1-carboxylate
CID 22872591
benzyl (4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11002753
benzyl (4aR,6S,8aS)-2,2-dimethyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 71514369
trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 101253241

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidine-1-carboxylate;(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one?
The IUPAC name of benzyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidine-1-carboxylate;(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one (CID 157263511) is benzyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidine-1-carboxylate;(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one.
What is the SMILES notation for benzyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidine-1-carboxylate;(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one?
The canonical SMILES for benzyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidine-1-carboxylate;(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one is CC1(C)OC[C@H]([C@@H]2CNC(=O)C2)O1.CC1(C)OC[C@H]([C@H]2CC(=O)N(C(=O)OCc3ccccc3)C2)O1.
What is the InChIKey of benzyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidine-1-carboxylate;(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one?
The InChIKey is AXSSXPDDEGAXAI-PQENCVIESA-N. The full InChI is InChI=1S/C17H21NO5.C9H15NO3/c1-17(2)22-11-14(23-17)13-8-15(19)18(9-13)16(20)21-10-12-6-4-3-5-7-12;1-9(2)12-5-7(13-9)6-3-8(11)10-4-6/h3-7,13-14H,8-11H2,1-2H3;6-7H,3-5H2,1-2H3,(H,10,11)/t13-,14+;6-,7+/m00/s1.
What are the key properties of benzyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidine-1-carboxylate;(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one?
benzyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidine-1-carboxylate;(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one has a molecular weight of 504.58 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidine-1-carboxylate;(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 157263511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).