benzyl N-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate

C18H26N2O4S — CID 57337705

IUPACbenzyl N-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate
SMILESCOC[C@@H]1CC[C@@H](COC)N1C(=S)CNC(=O)OCc1ccccc1
InChIInChI=1S/C18H26N2O4S/c1-22-12-15-8-9-16(13-23-2)20(15)17(25)10-19-18(21)24-11-14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3,(H,19,21)/t15-,16-/m0/s1
InChIKeyBABGBKBUGNRCMD-HOTGVXAUSA-N
MW366.48 g/mol
LogP2.37
Rot. Bonds8

About benzyl N-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate

benzyl N-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate (PubChem CID 57337705) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is benzyl N-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate
PubChem CID57337705
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Namebenzyl N-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate
SMILESCOC[C@@H]1CC[C@@H](COC)N1C(=S)CNC(=O)OCc1ccccc1
InChIInChI=1S/C18H26N2O4S/c1-22-12-15-8-9-16(13-23-2)20(15)17(25)10-19-18(21)24-11-14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3,(H,19,21)/t15-,16-/m0/s1
InChIKeyBABGBKBUGNRCMD-HOTGVXAUSA-N
XLogP2.37
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate
CID 102294969
methyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate
CID 102434309
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
benzyl N-[(1S)-2-(methoxymethyl)cyclohexyl]carbamate
CID 174499936
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
benzyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 130580965
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-(2-aminoprop-2-enyl)carbamate
CID 146420722
benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate
CID 101130465

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate?
The IUPAC name of benzyl N-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate (CID 57337705) is benzyl N-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate?
The canonical SMILES for benzyl N-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate is COC[C@@H]1CC[C@@H](COC)N1C(=S)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate?
The InChIKey is BABGBKBUGNRCMD-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-22-12-15-8-9-16(13-23-2)20(15)17(25)10-19-18(21)24-11-14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3,(H,19,21)/t15-,16-/m0/s1.
What are the key properties of benzyl N-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate?
benzyl N-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate has a molecular weight of 366.48 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate is sourced from PubChem (CID 57337705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).