(5S)-5-[(S)-(benzylamino)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one

C17H23NO4 — CID 101343666

IUPAC(5S)-5-[(S)-(benzylamino)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one
SMILESCC1(C)OC[C@H]([C@@H](NCc2ccccc2)[C@@H]2CCC(=O)O2)O1
InChIInChI=1S/C17H23NO4/c1-17(2)20-11-14(22-17)16(13-8-9-15(19)21-13)18-10-12-6-4-3-5-7-12/h3-7,13-14,16,18H,8-11H2,1-2H3/t13-,14+,16-/m0/s1
InChIKeyAZJGCTROOSMNLS-LZWOXQAQSA-N
MW305.37 g/mol
LogP2.00
Rot. Bonds5

About (5S)-5-[(S)-(benzylamino)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one

(5S)-5-[(S)-(benzylamino)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one (PubChem CID 101343666) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (5S)-5-[(S)-(benzylamino)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(S)-(benzylamino)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one
PubChem CID101343666
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(5S)-5-[(S)-(benzylamino)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one
SMILESCC1(C)OC[C@H]([C@@H](NCc2ccccc2)[C@@H]2CCC(=O)O2)O1
InChIInChI=1S/C17H23NO4/c1-17(2)20-11-14(22-17)16(13-8-9-15(19)21-13)18-10-12-6-4-3-5-7-12/h3-7,13-14,16,18H,8-11H2,1-2H3/t13-,14+,16-/m0/s1
InChIKeyAZJGCTROOSMNLS-LZWOXQAQSA-N
XLogP2.00
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S)-5-[(S)-(benzylamino)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one with MolForge

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Related Compounds

ethyl 3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
CID 497031
(3R,3aR,6aR)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 102426906
propan-2-yl (2S)-2-[[(1S)-1-phenylethyl]amino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate
CID 11178749
ethyl (3S)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(benzylamino)propanoate
CID 11394855
methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate
CID 101200380
(3S,3aR,6aR)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 102426907
ethyl (3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(benzylamino)propanoate
CID 134918657
ethyl 2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(benzylamino)acetate
CID 146162265
[(2S,3R,4S,5S)-3-acetyloxy-4-(benzylamino)-5-methoxy-5-(2-methoxyethyl)oxolan-2-yl]methyl acetate
CID 60143484
(3S,3aS,6aS)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 102426908
(3R,3aS,6aS)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 102426909
Tert-butyl 3-(benzylamino)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)propanoate
CID 18465678

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(S)-(benzylamino)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one?
The IUPAC name of (5S)-5-[(S)-(benzylamino)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one (CID 101343666) is (5S)-5-[(S)-(benzylamino)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one.
What is the SMILES notation for (5S)-5-[(S)-(benzylamino)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one?
The canonical SMILES for (5S)-5-[(S)-(benzylamino)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one is CC1(C)OC[C@H]([C@@H](NCc2ccccc2)[C@@H]2CCC(=O)O2)O1.
What is the InChIKey of (5S)-5-[(S)-(benzylamino)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one?
The InChIKey is AZJGCTROOSMNLS-LZWOXQAQSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2)20-11-14(22-17)16(13-8-9-15(19)21-13)18-10-12-6-4-3-5-7-12/h3-7,13-14,16,18H,8-11H2,1-2H3/t13-,14+,16-/m0/s1.
What are the key properties of (5S)-5-[(S)-(benzylamino)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one?
(5S)-5-[(S)-(benzylamino)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one has a molecular weight of 305.37 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(S)-(benzylamino)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one is sourced from PubChem (CID 101343666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).