tert-butyl N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]ethyl]carbamate

C13H25NO4S — CID 46205783

IUPACtert-butyl N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSC[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H25NO4S/c1-12(2,3)18-11(15)14-6-7-19-9-10-8-16-13(4,5)17-10/h10H,6-9H2,1-5H3,(H,14,15)/t10-/m1/s1
InChIKeyDFBPYYXTNSKQMS-SNVBAGLBSA-N
MW291.41 g/mol
LogP2.40
Rot. Bonds5

About tert-butyl N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]ethyl]carbamate

tert-butyl N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]ethyl]carbamate (PubChem CID 46205783) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is tert-butyl N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]ethyl]carbamate
PubChem CID46205783
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Nametert-butyl N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSC[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H25NO4S/c1-12(2,3)18-11(15)14-6-7-19-9-10-8-16-13(4,5)17-10/h10H,6-9H2,1-5H3,(H,14,15)/t10-/m1/s1
InChIKeyDFBPYYXTNSKQMS-SNVBAGLBSA-N
XLogP2.40
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]ethyl]carbamate (CID 46205783) is tert-butyl N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCSC[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]ethyl]carbamate?
The InChIKey is DFBPYYXTNSKQMS-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-12(2,3)18-11(15)14-6-7-19-9-10-8-16-13(4,5)17-10/h10H,6-9H2,1-5H3,(H,14,15)/t10-/m1/s1.
What are the key properties of tert-butyl N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]ethyl]carbamate?
tert-butyl N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]ethyl]carbamate has a molecular weight of 291.41 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]ethyl]carbamate is sourced from PubChem (CID 46205783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).