tert-butyl N-[(2S)-1-[methyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]propan-2-yl]carbamate

C16H31N3O5S — CID 110315297

IUPACtert-butyl N-[(2S)-1-[methyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]propan-2-yl]carbamate
SMILESC[C@@H](CN(C)C(=O)C1CCN(S(C)(=O)=O)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O5S/c1-12(17-15(21)24-16(2,3)4)11-18(5)14(20)13-7-9-19(10-8-13)25(6,22)23/h12-13H,7-11H2,1-6H3,(H,17,21)/t12-/m0/s1
InChIKeyHSQKLVWRCVHKLZ-LBPRGKRZSA-N
MW377.51 g/mol
LogP1.03
Rot. Bonds5

About tert-butyl N-[(2S)-1-[methyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[methyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]propan-2-yl]carbamate (PubChem CID 110315297) has the molecular formula C16H31N3O5S and a molecular weight of 377.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[methyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[methyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]propan-2-yl]carbamate
PubChem CID110315297
Molecular FormulaC16H31N3O5S
Molecular Weight377.51 g/mol
Exact Mass377.20
IUPAC Nametert-butyl N-[(2S)-1-[methyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]propan-2-yl]carbamate
SMILESC[C@@H](CN(C)C(=O)C1CCN(S(C)(=O)=O)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O5S/c1-12(17-15(21)24-16(2,3)4)11-18(5)14(20)13-7-9-19(10-8-13)25(6,22)23/h12-13H,7-11H2,1-6H3,(H,17,21)/t12-/m0/s1
InChIKeyHSQKLVWRCVHKLZ-LBPRGKRZSA-N
XLogP1.03
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[methyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[methyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]propan-2-yl]carbamate (CID 110315297) is tert-butyl N-[(2S)-1-[methyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[methyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[methyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]propan-2-yl]carbamate is C[C@@H](CN(C)C(=O)C1CCN(S(C)(=O)=O)CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[methyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]propan-2-yl]carbamate?
The InChIKey is HSQKLVWRCVHKLZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H31N3O5S/c1-12(17-15(21)24-16(2,3)4)11-18(5)14(20)13-7-9-19(10-8-13)25(6,22)23/h12-13H,7-11H2,1-6H3,(H,17,21)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[methyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[methyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]propan-2-yl]carbamate has a molecular weight of 377.51 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[methyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]propan-2-yl]carbamate is sourced from PubChem (CID 110315297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).