(Z)-3-(1-adamantyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]but-2-enamide

C19H29NO3S — CID 98786738

IUPAC(Z)-3-(1-adamantyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]but-2-enamide
SMILESC/C(=C/C(=O)NC[C@@H]1CCS(=O)(=O)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H29NO3S/c1-13(4-18(21)20-11-14-2-3-24(22,23)12-14)19-8-15-5-16(9-19)7-17(6-15)10-19/h4,14-17H,2-3,5-12H2,1H3,(H,20,21)/b13-4-/t14-,15?,16?,17?,19?/m0/s1
InChIKeyRCHSCKBWTMQBRT-VBHJYVLPSA-N
MW351.51 g/mol
LogP2.70
Rot. Bonds4

About (Z)-3-(1-adamantyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]but-2-enamide

(Z)-3-(1-adamantyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]but-2-enamide (PubChem CID 98786738) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is (Z)-3-(1-adamantyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1-adamantyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]but-2-enamide
PubChem CID98786738
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC Name(Z)-3-(1-adamantyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]but-2-enamide
SMILESC/C(=C/C(=O)NC[C@@H]1CCS(=O)(=O)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H29NO3S/c1-13(4-18(21)20-11-14-2-3-24(22,23)12-14)19-8-15-5-16(9-19)7-17(6-15)10-19/h4,14-17H,2-3,5-12H2,1H3,(H,20,21)/b13-4-/t14-,15?,16?,17?,19?/m0/s1
InChIKeyRCHSCKBWTMQBRT-VBHJYVLPSA-N
XLogP2.70
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-(1-adamantyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]but-2-enamide with MolForge

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Related Compounds

3-(1-adamantyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]but-2-enamide
CID 110209471
(E)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-methyl-5-phenylpent-2-enamide
CID 95287712
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(methylamino)acetamide
CID 61058518
N-[(1,1-dioxothiolan-3-yl)methyl]-5-hydroxypentanamide
CID 79210223
3-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821582
cis-(1R,3R)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 124820290
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 107904735
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
2-(cyclopropylamino)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
CID 61057544
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897762
5-[(1,1-dioxothiolan-3-yl)methylamino]-3-methyl-5-oxopentanoic acid
CID 62966304

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-adamantyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]but-2-enamide?
The IUPAC name of (Z)-3-(1-adamantyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]but-2-enamide (CID 98786738) is (Z)-3-(1-adamantyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]but-2-enamide.
What is the SMILES notation for (Z)-3-(1-adamantyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]but-2-enamide?
The canonical SMILES for (Z)-3-(1-adamantyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]but-2-enamide is C/C(=C/C(=O)NC[C@@H]1CCS(=O)(=O)C1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (Z)-3-(1-adamantyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]but-2-enamide?
The InChIKey is RCHSCKBWTMQBRT-VBHJYVLPSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-13(4-18(21)20-11-14-2-3-24(22,23)12-14)19-8-15-5-16(9-19)7-17(6-15)10-19/h4,14-17H,2-3,5-12H2,1H3,(H,20,21)/b13-4-/t14-,15?,16?,17?,19?/m0/s1.
What are the key properties of (Z)-3-(1-adamantyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]but-2-enamide?
(Z)-3-(1-adamantyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]but-2-enamide has a molecular weight of 351.51 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-adamantyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]but-2-enamide is sourced from PubChem (CID 98786738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).