tert-butyl N-[2-[2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]ethyldisulfanyl]ethyl]carbamate

C14H25ClN2O3S2 — CID 168506907

IUPACtert-butyl N-[2-[2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]ethyldisulfanyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSSCCN1CC(CCl)CC1=O
InChIInChI=1S/C14H25ClN2O3S2/c1-14(2,3)20-13(19)16-4-6-21-22-7-5-17-10-11(9-15)8-12(17)18/h11H,4-10H2,1-3H3,(H,16,19)
InChIKeyRPDOZGJYRKYMMM-UHFFFAOYSA-N
MW368.95 g/mol
LogP2.98
Rot. Bonds8

About tert-butyl N-[2-[2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]ethyldisulfanyl]ethyl]carbamate

tert-butyl N-[2-[2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]ethyldisulfanyl]ethyl]carbamate (PubChem CID 168506907) has the molecular formula C14H25ClN2O3S2 and a molecular weight of 368.95 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]ethyldisulfanyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]ethyldisulfanyl]ethyl]carbamate
PubChem CID168506907
Molecular FormulaC14H25ClN2O3S2
Molecular Weight368.95 g/mol
Exact Mass368.10
IUPAC Nametert-butyl N-[2-[2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]ethyldisulfanyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSSCCN1CC(CCl)CC1=O
InChIInChI=1S/C14H25ClN2O3S2/c1-14(2,3)20-13(19)16-4-6-21-22-7-5-17-10-11(9-15)8-12(17)18/h11H,4-10H2,1-3H3,(H,16,19)
InChIKeyRPDOZGJYRKYMMM-UHFFFAOYSA-N
XLogP2.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.95
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690443
tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2,2-dimethylpropyl]carbamate
CID 168506900
tert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate
CID 168503582
tert-butyl N-[2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]ethyl]carbamate
CID 168655854
tert-butyl N-[3-(4-amino-2-oxopyrrolidin-1-yl)propyl]carbamate
CID 168699074
S-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704654
4-(chloromethyl)-1-[2-(ethylamino)ethyl]pyrrolidin-2-one
CID 168507131
4-(chloromethyl)-1-(3-hydroxypropyl)pyrrolidin-2-one
CID 168508234
tert-butyl N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168506913
tert-butyl N-[2-(2-aminooxyethyldisulfanyl)ethyl]carbamate
CID 59824687
(2S)-4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 168665852
4-(chloromethyl)-1-[3-(2-methoxyethoxy)propyl]pyrrolidin-2-one
CID 168507422

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]ethyldisulfanyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]ethyldisulfanyl]ethyl]carbamate (CID 168506907) is tert-butyl N-[2-[2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]ethyldisulfanyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]ethyldisulfanyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]ethyldisulfanyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCSSCCN1CC(CCl)CC1=O.
What is the InChIKey of tert-butyl N-[2-[2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]ethyldisulfanyl]ethyl]carbamate?
The InChIKey is RPDOZGJYRKYMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClN2O3S2/c1-14(2,3)20-13(19)16-4-6-21-22-7-5-17-10-11(9-15)8-12(17)18/h11H,4-10H2,1-3H3,(H,16,19).
What are the key properties of tert-butyl N-[2-[2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]ethyldisulfanyl]ethyl]carbamate?
tert-butyl N-[2-[2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]ethyldisulfanyl]ethyl]carbamate has a molecular weight of 368.95 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]ethyldisulfanyl]ethyl]carbamate is sourced from PubChem (CID 168506907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).