tert-butyl N-[(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-3-methylbutyl]carbamate

C19H35N3O5S — CID 99801264

IUPACtert-butyl N-[(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-3-methylbutyl]carbamate
SMILESCC(C)[C@@H](CNC(=O)OC(C)(C)C)C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H35N3O5S/c1-14(2)16(12-20-18(24)27-19(3,4)5)17(23)22-9-7-21(8-10-22)15-6-11-28(25,26)13-15/h14-16H,6-13H2,1-5H3,(H,20,24)/t15-,16-/m1/s1
InChIKeyCSVHQSGDGWNCMN-HZPDHXFCSA-N
MW417.57 g/mol
LogP1.11
Rot. Bonds5

About tert-butyl N-[(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-3-methylbutyl]carbamate

tert-butyl N-[(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-3-methylbutyl]carbamate (PubChem CID 99801264) has the molecular formula C19H35N3O5S and a molecular weight of 417.57 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-3-methylbutyl]carbamate
PubChem CID99801264
Molecular FormulaC19H35N3O5S
Molecular Weight417.57 g/mol
Exact Mass417.23
IUPAC Nametert-butyl N-[(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-3-methylbutyl]carbamate
SMILESCC(C)[C@@H](CNC(=O)OC(C)(C)C)C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H35N3O5S/c1-14(2)16(12-20-18(24)27-19(3,4)5)17(23)22-9-7-21(8-10-22)15-6-11-28(25,26)13-15/h14-16H,6-13H2,1-5H3,(H,20,24)/t15-,16-/m1/s1
InChIKeyCSVHQSGDGWNCMN-HZPDHXFCSA-N
XLogP1.11
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-3-methylbutyl]carbamate with MolForge

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Related Compounds

1-benzyl-3-[1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 55914482
tert-butyl N-[2-[(1,1-dioxothian-4-yl)amino]-4-methylpentyl]carbamate
CID 107252296
4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55942603
methyl 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioyl]amino]butanoate
CID 9284238
(2R)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate
CID 51777226
tert-butyl N-[(2R)-2-cyclopropyl-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]carbamate
CID 95776005
4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 55942738
tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]methyl]carbamate
CID 66566330
tert-butyl N-[[1-(2-amino-3-methylbutanoyl)piperidin-4-yl]methyl]carbamate
CID 77144000
N-[[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]methyl]propan-2-amine
CID 63848761
tert-butyl N-[(1-cyclobutylpiperidin-4-yl)methyl]carbamate
CID 53256365
4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]butan-1-one
CID 96557686

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-3-methylbutyl]carbamate (CID 99801264) is tert-butyl N-[(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-3-methylbutyl]carbamate is CC(C)[C@@H](CNC(=O)OC(C)(C)C)C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of tert-butyl N-[(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-3-methylbutyl]carbamate?
The InChIKey is CSVHQSGDGWNCMN-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H35N3O5S/c1-14(2)16(12-20-18(24)27-19(3,4)5)17(23)22-9-7-21(8-10-22)15-6-11-28(25,26)13-15/h14-16H,6-13H2,1-5H3,(H,20,24)/t15-,16-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-3-methylbutyl]carbamate?
tert-butyl N-[(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-3-methylbutyl]carbamate has a molecular weight of 417.57 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-3-methylbutyl]carbamate is sourced from PubChem (CID 99801264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).