tert-butyl N-[2-[(2S)-2-(3-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;sulfane

C20H30N2O5S — CID 159459909

IUPACtert-butyl N-[2-[(2S)-2-(3-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;sulfane
SMILESCOc1cccc(C(=O)[C@@H]2CCC(=O)N2CCNC(=O)OC(C)(C)C)c1C.S
InChIInChI=1S/C20H28N2O5.H2S/c1-13-14(7-6-8-16(13)26-5)18(24)15-9-10-17(23)22(15)12-11-21-19(25)27-20(2,3)4;/h6-8,15H,9-12H2,1-5H3,(H,21,25);1H2/t15-;/m0./s1
InChIKeyLULPCFTXVIIFEC-RSAXXLAASA-N
MW410.54 g/mol
LogP2.81
Rot. Bonds6

About tert-butyl N-[2-[(2S)-2-(3-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;sulfane

tert-butyl N-[2-[(2S)-2-(3-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;sulfane (PubChem CID 159459909) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S)-2-(3-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;sulfane.

Molecular Properties

Compound Nametert-butyl N-[2-[(2S)-2-(3-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;sulfane
PubChem CID159459909
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Nametert-butyl N-[2-[(2S)-2-(3-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;sulfane
SMILESCOc1cccc(C(=O)[C@@H]2CCC(=O)N2CCNC(=O)OC(C)(C)C)c1C.S
InChIInChI=1S/C20H28N2O5.H2S/c1-13-14(7-6-8-16(13)26-5)18(24)15-9-10-17(23)22(15)12-11-21-19(25)27-20(2,3)4;/h6-8,15H,9-12H2,1-5H3,(H,21,25);1H2/t15-;/m0./s1
InChIKeyLULPCFTXVIIFEC-RSAXXLAASA-N
XLogP2.81
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2S)-2-(3-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;sulfane?
The IUPAC name of tert-butyl N-[2-[(2S)-2-(3-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;sulfane (CID 159459909) is tert-butyl N-[2-[(2S)-2-(3-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;sulfane.
What is the SMILES notation for tert-butyl N-[2-[(2S)-2-(3-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;sulfane?
The canonical SMILES for tert-butyl N-[2-[(2S)-2-(3-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;sulfane is COc1cccc(C(=O)[C@@H]2CCC(=O)N2CCNC(=O)OC(C)(C)C)c1C.S.
What is the InChIKey of tert-butyl N-[2-[(2S)-2-(3-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;sulfane?
The InChIKey is LULPCFTXVIIFEC-RSAXXLAASA-N. The full InChI is InChI=1S/C20H28N2O5.H2S/c1-13-14(7-6-8-16(13)26-5)18(24)15-9-10-17(23)22(15)12-11-21-19(25)27-20(2,3)4;/h6-8,15H,9-12H2,1-5H3,(H,21,25);1H2/t15-;/m0./s1.
What are the key properties of tert-butyl N-[2-[(2S)-2-(3-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;sulfane?
tert-butyl N-[2-[(2S)-2-(3-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;sulfane has a molecular weight of 410.54 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2S)-2-(3-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;sulfane is sourced from PubChem (CID 159459909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).