(1S)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,3-dimethyl-1-phenylbutan-1-amine

C17H27NO2S — CID 93462942

IUPAC(1S)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,3-dimethyl-1-phenylbutan-1-amine
SMILESCC(C)(C)C[C@H](NC[C@H]1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C17H27NO2S/c1-17(2,3)11-16(15-7-5-4-6-8-15)18-12-14-9-10-21(19,20)13-14/h4-8,14,16,18H,9-13H2,1-3H3/t14-,16+/m1/s1
InChIKeyCZMHJJDBNJLLPE-ZBFHGGJFSA-N
MW309.47 g/mol
LogP3.19
Rot. Bonds5

About (1S)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,3-dimethyl-1-phenylbutan-1-amine

(1S)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,3-dimethyl-1-phenylbutan-1-amine (PubChem CID 93462942) has the molecular formula C17H27NO2S and a molecular weight of 309.47 g/mol. Its IUPAC name is (1S)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,3-dimethyl-1-phenylbutan-1-amine.

Molecular Properties

Compound Name(1S)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,3-dimethyl-1-phenylbutan-1-amine
PubChem CID93462942
Molecular FormulaC17H27NO2S
Molecular Weight309.47 g/mol
Exact Mass309.18
IUPAC Name(1S)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,3-dimethyl-1-phenylbutan-1-amine
SMILESCC(C)(C)C[C@H](NC[C@H]1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C17H27NO2S/c1-17(2,3)11-16(15-7-5-4-6-8-15)18-12-14-9-10-21(19,20)13-14/h4-8,14,16,18H,9-13H2,1-3H3/t14-,16+/m1/s1
InChIKeyCZMHJJDBNJLLPE-ZBFHGGJFSA-N
XLogP3.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,3-dimethyl-1-phenylbutan-1-amine with MolForge

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Related Compounds

4-[[(3,3-dimethyl-1-phenylbutyl)amino]methyl]cyclohexan-1-ol
CID 106125736
N-(3,3-dimethyl-1-phenylbutyl)-1,1-dioxothian-4-amine
CID 43740500
N-(cyclohex-3-en-1-ylmethyl)-3,3-dimethyl-1-phenylbutan-1-amine
CID 43740417
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-phenylpropanoic acid
CID 64567525
3,3-dimethyl-N-[(5-methyloxolan-2-yl)methyl]-1-phenylbutan-1-amine
CID 82836542
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine
CID 111233857
(1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 124515235
N-[(1,1-dioxothiolan-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 61057423
2-(1,1-dioxothiolan-3-yl)-N-(3-methyl-1-phenylbutyl)acetamide
CID 78813624
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea
CID 53498206
N-(1-cyclopropylethyl)-3,3-dimethyl-1-phenylbutan-1-amine
CID 43740482
N-benzhydryl-2-(1,1-dioxothiolan-3-yl)acetamide
CID 17408993

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,3-dimethyl-1-phenylbutan-1-amine?
The IUPAC name of (1S)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,3-dimethyl-1-phenylbutan-1-amine (CID 93462942) is (1S)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,3-dimethyl-1-phenylbutan-1-amine.
What is the SMILES notation for (1S)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,3-dimethyl-1-phenylbutan-1-amine?
The canonical SMILES for (1S)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,3-dimethyl-1-phenylbutan-1-amine is CC(C)(C)C[C@H](NC[C@H]1CCS(=O)(=O)C1)c1ccccc1.
What is the InChIKey of (1S)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,3-dimethyl-1-phenylbutan-1-amine?
The InChIKey is CZMHJJDBNJLLPE-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-17(2,3)11-16(15-7-5-4-6-8-15)18-12-14-9-10-21(19,20)13-14/h4-8,14,16,18H,9-13H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of (1S)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,3-dimethyl-1-phenylbutan-1-amine?
(1S)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,3-dimethyl-1-phenylbutan-1-amine has a molecular weight of 309.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,3-dimethyl-1-phenylbutan-1-amine is sourced from PubChem (CID 93462942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).