(2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)butan-1-one

C21H30N2O4S — CID 10811334

IUPAC(2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)butan-1-one
SMILESCC[C@H](NOCc1ccccc1)C(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C21H30N2O4S/c1-4-17(22-27-13-15-8-6-5-7-9-15)19(24)23-18-12-16-10-11-21(18,20(16,2)3)14-28(23,25)26/h5-9,16-18,22H,4,10-14H2,1-3H3/t16-,17-,18-,21-/m0/s1
InChIKeyFCMOBOVQNHFLIK-NTLWEQJWSA-N
MW406.55 g/mol
LogP2.85
Rot. Bonds6

About (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)butan-1-one

(2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)butan-1-one (PubChem CID 10811334) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)butan-1-one.

Molecular Properties

Compound Name(2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)butan-1-one
PubChem CID10811334
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name(2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)butan-1-one
SMILESCC[C@H](NOCc1ccccc1)C(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C21H30N2O4S/c1-4-17(22-27-13-15-8-6-5-7-9-15)19(24)23-18-12-16-10-11-21(18,20(16,2)3)14-28(23,25)26/h5-9,16-18,22H,4,10-14H2,1-3H3/t16-,17-,18-,21-/m0/s1
InChIKeyFCMOBOVQNHFLIK-NTLWEQJWSA-N
XLogP2.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)butan-1-one?
The IUPAC name of (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)butan-1-one (CID 10811334) is (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)butan-1-one.
What is the SMILES notation for (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)butan-1-one?
The canonical SMILES for (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)butan-1-one is CC[C@H](NOCc1ccccc1)C(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C.
What is the InChIKey of (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)butan-1-one?
The InChIKey is FCMOBOVQNHFLIK-NTLWEQJWSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-4-17(22-27-13-15-8-6-5-7-9-15)19(24)23-18-12-16-10-11-21(18,20(16,2)3)14-28(23,25)26/h5-9,16-18,22H,4,10-14H2,1-3H3/t16-,17-,18-,21-/m0/s1.
What are the key properties of (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)butan-1-one?
(2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)butan-1-one has a molecular weight of 406.55 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)butan-1-one is sourced from PubChem (CID 10811334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).