(2R)-2-[2-(4-methoxycarbonyl-1,3-thiazolidin-2-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C17H28N2O6S — CID 71123004

IUPAC(2R)-2-[2-(4-methoxycarbonyl-1,3-thiazolidin-2-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)C1CSC(CC[C@@]2(C(=O)O)CCCN2C(=O)OC(C)(C)C)N1
InChIInChI=1S/C17H28N2O6S/c1-16(2,3)25-15(23)19-9-5-7-17(19,14(21)22)8-6-12-18-11(10-26-12)13(20)24-4/h11-12,18H,5-10H2,1-4H3,(H,21,22)/t11?,12?,17-/m1/s1
InChIKeyBOMUHHNRRWTSBU-VCMHEYGDSA-N
MW388.49 g/mol
LogP1.83
Rot. Bonds5

About (2R)-2-[2-(4-methoxycarbonyl-1,3-thiazolidin-2-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2R)-2-[2-(4-methoxycarbonyl-1,3-thiazolidin-2-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 71123004) has the molecular formula C17H28N2O6S and a molecular weight of 388.49 g/mol. Its IUPAC name is (2R)-2-[2-(4-methoxycarbonyl-1,3-thiazolidin-2-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[2-(4-methoxycarbonyl-1,3-thiazolidin-2-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID71123004
Molecular FormulaC17H28N2O6S
Molecular Weight388.49 g/mol
Exact Mass388.17
IUPAC Name(2R)-2-[2-(4-methoxycarbonyl-1,3-thiazolidin-2-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)C1CSC(CC[C@@]2(C(=O)O)CCCN2C(=O)OC(C)(C)C)N1
InChIInChI=1S/C17H28N2O6S/c1-16(2,3)25-15(23)19-9-5-7-17(19,14(21)22)8-6-12-18-11(10-26-12)13(20)24-4/h11-12,18H,5-10H2,1-4H3,(H,21,22)/t11?,12?,17-/m1/s1
InChIKeyBOMUHHNRRWTSBU-VCMHEYGDSA-N
XLogP1.83
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
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 (2R)-2-[2-(4-methoxycarbonyl-1,3-thiazolidin-2-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-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
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpyrrolidine-2-carboxylic acid
CID 4205688
2-[[(2R)-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazinane-4-carboxylic acid
CID 138108415
(2S)-2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 125448977
2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 131631787
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-(2-hydroxyethyl)piperidine-1,2-dicarboxylate
CID 139654810
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-ynylpiperidine-2-carboxylic acid
CID 164629562
2-(3,3-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 69097894
1-O-tert-butyl 2-O-methyl 2-pent-3-ynylpyrrolidine-1,2-dicarboxylate
CID 104808923
methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazolidine-4-carboxylate
CID 72824994
tert-butyl (2S)-2-but-3-enyl-2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 24805633

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(4-methoxycarbonyl-1,3-thiazolidin-2-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-2-[2-(4-methoxycarbonyl-1,3-thiazolidin-2-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 71123004) is (2R)-2-[2-(4-methoxycarbonyl-1,3-thiazolidin-2-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-2-[2-(4-methoxycarbonyl-1,3-thiazolidin-2-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-2-[2-(4-methoxycarbonyl-1,3-thiazolidin-2-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is COC(=O)C1CSC(CC[C@@]2(C(=O)O)CCCN2C(=O)OC(C)(C)C)N1.
What is the InChIKey of (2R)-2-[2-(4-methoxycarbonyl-1,3-thiazolidin-2-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BOMUHHNRRWTSBU-VCMHEYGDSA-N. The full InChI is InChI=1S/C17H28N2O6S/c1-16(2,3)25-15(23)19-9-5-7-17(19,14(21)22)8-6-12-18-11(10-26-12)13(20)24-4/h11-12,18H,5-10H2,1-4H3,(H,21,22)/t11?,12?,17-/m1/s1.
What are the key properties of (2R)-2-[2-(4-methoxycarbonyl-1,3-thiazolidin-2-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2R)-2-[2-(4-methoxycarbonyl-1,3-thiazolidin-2-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 388.49 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(4-methoxycarbonyl-1,3-thiazolidin-2-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71123004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).