tert-butyl 4-[[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]piperidine-1-carboxylate

C17H29N3O6S — CID 8939892

IUPACtert-butyl 4-[[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NNC(=O)C[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H29N3O6S/c1-17(2,3)26-16(23)20-7-4-13(5-8-20)15(22)19-18-14(21)10-12-6-9-27(24,25)11-12/h12-13H,4-11H2,1-3H3,(H,18,21)(H,19,22)/t12-/m0/s1
InChIKeyFGTYFQHRBCICAT-LBPRGKRZSA-N
MW403.50 g/mol
LogP0.61
Rot. Bonds3

About tert-butyl 4-[[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]piperidine-1-carboxylate (PubChem CID 8939892) has the molecular formula C17H29N3O6S and a molecular weight of 403.50 g/mol. Its IUPAC name is tert-butyl 4-[[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]piperidine-1-carboxylate
PubChem CID8939892
Molecular FormulaC17H29N3O6S
Molecular Weight403.50 g/mol
Exact Mass403.18
IUPAC Nametert-butyl 4-[[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NNC(=O)C[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H29N3O6S/c1-17(2,3)26-16(23)20-7-4-13(5-8-20)15(22)19-18-14(21)10-12-6-9-27(24,25)11-12/h12-13H,4-11H2,1-3H3,(H,18,21)(H,19,22)/t12-/m0/s1
InChIKeyFGTYFQHRBCICAT-LBPRGKRZSA-N
XLogP0.61
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-(1,1-dioxothiolan-3-yl)propanoyl]piperazine-1-carboxylate
CID 110312089
tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate
CID 79699956
tert-butyl 4-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidine-1-carboxylate
CID 47451409
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl N-[[4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]phenyl]methyl]carbamate
CID 8940312
tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103730170
tert-butyl 3-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 107242420
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-2-methylpropanoic acid
CID 61263031
tert-butyl 4-(propylaminomethyl)piperidine-1-carboxylate
CID 66960433
tert-butyl 4-[2-(cyclopentylamino)-2-oxoethyl]piperidine-1-carboxylate
CID 172898653
tert-butyl 4-[2-(dimethylamino)ethylcarbamoyl]piperidine-1-carboxylate
CID 57496371
tert-butyl 3-[(cyclobutanecarbonylamino)carbamoyl]azetidine-1-carboxylate
CID 163488927

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]piperidine-1-carboxylate (CID 8939892) is tert-butyl 4-[[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NNC(=O)C[C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of tert-butyl 4-[[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]piperidine-1-carboxylate?
The InChIKey is FGTYFQHRBCICAT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H29N3O6S/c1-17(2,3)26-16(23)20-7-4-13(5-8-20)15(22)19-18-14(21)10-12-6-9-27(24,25)11-12/h12-13H,4-11H2,1-3H3,(H,18,21)(H,19,22)/t12-/m0/s1.
What are the key properties of tert-butyl 4-[[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]piperidine-1-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 8939892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).