3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butyl methanesulfinate

C15H29N3O3S — CID 91160784

IUPAC3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butyl methanesulfinate
SMILESCC(C)C(N)=NC(=O)N1CCC(C(C)CCOS(C)=O)CC1
InChIInChI=1S/C15H29N3O3S/c1-11(2)14(16)17-15(19)18-8-5-13(6-9-18)12(3)7-10-21-22(4)20/h11-13H,5-10H2,1-4H3,(H2,16,17,19)
InChIKeyLCJNNLGCSRIKBL-UHFFFAOYSA-N
MW331.48 g/mol
LogP2.17
Rot. Bonds6

About 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butyl methanesulfinate

3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butyl methanesulfinate (PubChem CID 91160784) has the molecular formula C15H29N3O3S and a molecular weight of 331.48 g/mol. Its IUPAC name is 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butyl methanesulfinate.

Molecular Properties

Compound Name3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butyl methanesulfinate
PubChem CID91160784
Molecular FormulaC15H29N3O3S
Molecular Weight331.48 g/mol
Exact Mass331.19
IUPAC Name3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butyl methanesulfinate
SMILESCC(C)C(N)=NC(=O)N1CCC(C(C)CCOS(C)=O)CC1
InChIInChI=1S/C15H29N3O3S/c1-11(2)14(16)17-15(19)18-8-5-13(6-9-18)12(3)7-10-21-22(4)20/h11-13H,5-10H2,1-4H3,(H2,16,17,19)
InChIKeyLCJNNLGCSRIKBL-UHFFFAOYSA-N
XLogP2.17
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-(1-amino-2-methylpropylidene)-4-(3-methylsulfanyloxypropyl)piperidine-1-carboxamide
CID 143923628
[(3R)-3-[1-[(Z)-1-aminopropylidenecarbamoyl]piperidin-4-yl]butyl] methanesulfinate;hydrate
CID 144051479
CID 144263840
CID 144263840
3-[1-(3-Propan-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propyl methanesulfonate
CID 163635009
[(3R)-3-[1-(2-methylpropanimidoylcarbamoyl)piperidin-4-yl]butyl] methanesulfonate
CID 173478549
N-(1-aminopropylidene)-4-[(2R)-4-hydroxybutan-2-yl]piperidine-1-carboxamide
CID 143776658
[(3R)-3-[1-[(Z)-1-aminopropylidenecarbamoyl]piperidin-4-yl]butyl] methanesulfinate
CID 144051480
[(3R)-3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butyl] methanesulfinate
CID 144263841

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butyl methanesulfinate?
The IUPAC name of 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butyl methanesulfinate (CID 91160784) is 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butyl methanesulfinate.
What is the SMILES notation for 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butyl methanesulfinate?
The canonical SMILES for 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butyl methanesulfinate is CC(C)C(N)=NC(=O)N1CCC(C(C)CCOS(C)=O)CC1.
What is the InChIKey of 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butyl methanesulfinate?
The InChIKey is LCJNNLGCSRIKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3S/c1-11(2)14(16)17-15(19)18-8-5-13(6-9-18)12(3)7-10-21-22(4)20/h11-13H,5-10H2,1-4H3,(H2,16,17,19).
What are the key properties of 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butyl methanesulfinate?
3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butyl methanesulfinate has a molecular weight of 331.48 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butyl methanesulfinate is sourced from PubChem (CID 91160784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).