2-[[(2R)-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazinane-4-carboxylic acid

C17H28N2O6S — CID 138108415

IUPAC2-[[(2R)-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazinane-4-carboxylic acid
SMILESCOC(=O)[C@]1(CC2NC(C(=O)O)CCS2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O6S/c1-16(2,3)25-15(23)19-8-5-7-17(19,14(22)24-4)10-12-18-11(13(20)21)6-9-26-12/h11-12,18H,5-10H2,1-4H3,(H,20,21)/t11?,12?,17-/m1/s1
InChIKeyCOMBKUGHLASPKB-VCMHEYGDSA-N
MW388.49 g/mol
LogP1.83
Rot. Bonds4

About 2-[[(2R)-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazinane-4-carboxylic acid

2-[[(2R)-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazinane-4-carboxylic acid (PubChem CID 138108415) has the molecular formula C17H28N2O6S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-[[(2R)-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazinane-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2R)-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazinane-4-carboxylic acid
PubChem CID138108415
Molecular FormulaC17H28N2O6S
Molecular Weight388.49 g/mol
Exact Mass388.17
IUPAC Name2-[[(2R)-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazinane-4-carboxylic acid
SMILESCOC(=O)[C@]1(CC2NC(C(=O)O)CCS2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O6S/c1-16(2,3)25-15(23)19-8-5-7-17(19,14(22)24-4)10-12-18-11(13(20)21)6-9-26-12/h11-12,18H,5-10H2,1-4H3,(H,20,21)/t11?,12?,17-/m1/s1
InChIKeyCOMBKUGHLASPKB-VCMHEYGDSA-N
XLogP1.83
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(2R)-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazinane-4-carboxylic acid with MolForge

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Related Compounds

(4S)-2-[[2-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-1,3-thiazolidine-4-carboxylic acid
CID 134836791
(2R)-2-[2-(4-methoxycarbonyl-1,3-thiazolidin-2-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 71123004
1-O-tert-butyl 2-O-methyl 2-(2-methylpropyl)pyrrolidine-1,2-dicarboxylate
CID 83079865
1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate
CID 86586305
1-O-tert-butyl 2-O-methyl 2-[(1-ethylcyclopropyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 118132080
1-O-tert-butyl 2-O-methyl 2-(2-hydroxyethyl)piperidine-1,2-dicarboxylate
CID 139654810
1-O-tert-butyl 2-O-methyl 2-[(Z)-4-bromobut-2-enyl]pyrrolidine-1,2-dicarboxylate
CID 139383900
1-O-tert-butyl 2-O-methyl 2-(2-butoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 103886310
1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate
CID 113345952
1-O-tert-butyl 2-O-methyl 2-pent-3-ynylpyrrolidine-1,2-dicarboxylate
CID 104808923
1-O-tert-butyl 2-O-methyl (2S)-2-[(Z)-3-[tert-butyl(dimethyl)silyl]prop-2-enyl]pyrrolidine-1,2-dicarboxylate
CID 102086980
(2S)-2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 125448977

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazinane-4-carboxylic acid?
The IUPAC name of 2-[[(2R)-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazinane-4-carboxylic acid (CID 138108415) is 2-[[(2R)-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazinane-4-carboxylic acid.
What is the SMILES notation for 2-[[(2R)-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazinane-4-carboxylic acid?
The canonical SMILES for 2-[[(2R)-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazinane-4-carboxylic acid is COC(=O)[C@]1(CC2NC(C(=O)O)CCS2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-[[(2R)-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazinane-4-carboxylic acid?
The InChIKey is COMBKUGHLASPKB-VCMHEYGDSA-N. The full InChI is InChI=1S/C17H28N2O6S/c1-16(2,3)25-15(23)19-8-5-7-17(19,14(22)24-4)10-12-18-11(13(20)21)6-9-26-12/h11-12,18H,5-10H2,1-4H3,(H,20,21)/t11?,12?,17-/m1/s1.
What are the key properties of 2-[[(2R)-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazinane-4-carboxylic acid?
2-[[(2R)-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazinane-4-carboxylic acid has a molecular weight of 388.49 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazinane-4-carboxylic acid is sourced from PubChem (CID 138108415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).