[1-[(1-cyanocyclobutyl)amino]-1-oxopropan-2-yl] spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxylate

C19H26N2O3S2 — CID 167772565

IUPAC[1-[(1-cyanocyclobutyl)amino]-1-oxopropan-2-yl] spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxylate
SMILESCC(OC(=O)C1CC2CCC(C1)C21SCCS1)C(=O)NC1(C#N)CCC1
InChIInChI=1S/C19H26N2O3S2/c1-12(16(22)21-18(11-20)5-2-6-18)24-17(23)13-9-14-3-4-15(10-13)19(14)25-7-8-26-19/h12-15H,2-10H2,1H3,(H,21,22)
InChIKeyYZTQXKHHYQOHTM-UHFFFAOYSA-N
MW394.56 g/mol
LogP3.09
Rot. Bonds4

About [1-[(1-cyanocyclobutyl)amino]-1-oxopropan-2-yl] spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxylate

[1-[(1-cyanocyclobutyl)amino]-1-oxopropan-2-yl] spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxylate (PubChem CID 167772565) has the molecular formula C19H26N2O3S2 and a molecular weight of 394.56 g/mol. Its IUPAC name is [1-[(1-cyanocyclobutyl)amino]-1-oxopropan-2-yl] spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxylate.

Molecular Properties

Compound Name[1-[(1-cyanocyclobutyl)amino]-1-oxopropan-2-yl] spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxylate
PubChem CID167772565
Molecular FormulaC19H26N2O3S2
Molecular Weight394.56 g/mol
Exact Mass394.14
IUPAC Name[1-[(1-cyanocyclobutyl)amino]-1-oxopropan-2-yl] spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxylate
SMILESCC(OC(=O)C1CC2CCC(C1)C21SCCS1)C(=O)NC1(C#N)CCC1
InChIInChI=1S/C19H26N2O3S2/c1-12(16(22)21-18(11-20)5-2-6-18)24-17(23)13-9-14-3-4-15(10-13)19(14)25-7-8-26-19/h12-15H,2-10H2,1H3,(H,21,22)
InChIKeyYZTQXKHHYQOHTM-UHFFFAOYSA-N
XLogP3.09
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(1-cyanocyclobutyl)amino]-1-oxopropan-2-yl] spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxylate with MolForge

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Related Compounds

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CID 8959407
N-(1-cyanocyclohexyl)-2-methoxypropanamide
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[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
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[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
CID 40834845
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CID 97063618
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
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[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 7837951
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407140
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 8020130
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[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyanocyclobutyl)amino]-1-oxopropan-2-yl] spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxylate?
The IUPAC name of [1-[(1-cyanocyclobutyl)amino]-1-oxopropan-2-yl] spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxylate (CID 167772565) is [1-[(1-cyanocyclobutyl)amino]-1-oxopropan-2-yl] spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxylate.
What is the SMILES notation for [1-[(1-cyanocyclobutyl)amino]-1-oxopropan-2-yl] spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxylate?
The canonical SMILES for [1-[(1-cyanocyclobutyl)amino]-1-oxopropan-2-yl] spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxylate is CC(OC(=O)C1CC2CCC(C1)C21SCCS1)C(=O)NC1(C#N)CCC1.
What is the InChIKey of [1-[(1-cyanocyclobutyl)amino]-1-oxopropan-2-yl] spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxylate?
The InChIKey is YZTQXKHHYQOHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S2/c1-12(16(22)21-18(11-20)5-2-6-18)24-17(23)13-9-14-3-4-15(10-13)19(14)25-7-8-26-19/h12-15H,2-10H2,1H3,(H,21,22).
What are the key properties of [1-[(1-cyanocyclobutyl)amino]-1-oxopropan-2-yl] spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxylate?
[1-[(1-cyanocyclobutyl)amino]-1-oxopropan-2-yl] spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxylate has a molecular weight of 394.56 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyanocyclobutyl)amino]-1-oxopropan-2-yl] spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxylate is sourced from PubChem (CID 167772565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).