tert-butyl (3S)-3-butyl-3-(hydroxymethyl)-2-oxoindole-1-carboxylate

C18H25NO4 — CID 46867843

IUPACtert-butyl (3S)-3-butyl-3-(hydroxymethyl)-2-oxoindole-1-carboxylate
SMILESCCCC[C@]1(CO)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C18H25NO4/c1-5-6-11-18(12-20)13-9-7-8-10-14(13)19(15(18)21)16(22)23-17(2,3)4/h7-10,20H,5-6,11-12H2,1-4H3/t18-/m1/s1
InChIKeyVLGIFUYURJFSGB-GOSISDBHSA-N
MW319.40 g/mol
LogP3.39
Rot. Bonds4

About tert-butyl (3S)-3-butyl-3-(hydroxymethyl)-2-oxoindole-1-carboxylate

tert-butyl (3S)-3-butyl-3-(hydroxymethyl)-2-oxoindole-1-carboxylate (PubChem CID 46867843) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-butyl-3-(hydroxymethyl)-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-butyl-3-(hydroxymethyl)-2-oxoindole-1-carboxylate
PubChem CID46867843
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nametert-butyl (3S)-3-butyl-3-(hydroxymethyl)-2-oxoindole-1-carboxylate
SMILESCCCC[C@]1(CO)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C18H25NO4/c1-5-6-11-18(12-20)13-9-7-8-10-14(13)19(15(18)21)16(22)23-17(2,3)4/h7-10,20H,5-6,11-12H2,1-4H3/t18-/m1/s1
InChIKeyVLGIFUYURJFSGB-GOSISDBHSA-N
XLogP3.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-benzyl-2-oxo-3-indolinecarboxylate
CID 16210738
1-tert-butyl 3-methyl 2,3-dihydro-1H-indole-1,3-dicarboxylate
CID 42614559
2-Indolinone, 3-allyl-3-(2-hydroxypropyl)-1-phenyl-
CID 30334
1-((tert-butoxy)carbonyl)-2,3-dihydro-1H-indole-3-carboxylic acid
CID 19697750
methyl 3-methyl-2-oxo-2,3-dihydro-1H-indole-3-carboxylate
CID 19848647
Ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate
CID 4608942
[1-Methyl-2-oxo-3-(2,2,2-trifluoroethyl)indol-3-yl]methyl acetate
CID 102499449
Methyl 1-methyl-2-oxoindoline-3-carboxylate
CID 11805845
3-tert-Butyl-3-(2-hydroxyethyl)-1-methyl-1,3-dihydro-2H-indol-2-one
CID 393195
1-[(tert-butoxy)carbonyl]-2-methyl-2,3-dihydro-1H-indole-3-carboxylic acid
CID 117046312
3-(Hydroxymethyl)-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one
CID 102144357
[(3S)-1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)indol-3-yl]methyl acetate
CID 102219059

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-butyl-3-(hydroxymethyl)-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-butyl-3-(hydroxymethyl)-2-oxoindole-1-carboxylate (CID 46867843) is tert-butyl (3S)-3-butyl-3-(hydroxymethyl)-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-butyl-3-(hydroxymethyl)-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-butyl-3-(hydroxymethyl)-2-oxoindole-1-carboxylate is CCCC[C@]1(CO)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl (3S)-3-butyl-3-(hydroxymethyl)-2-oxoindole-1-carboxylate?
The InChIKey is VLGIFUYURJFSGB-GOSISDBHSA-N. The full InChI is InChI=1S/C18H25NO4/c1-5-6-11-18(12-20)13-9-7-8-10-14(13)19(15(18)21)16(22)23-17(2,3)4/h7-10,20H,5-6,11-12H2,1-4H3/t18-/m1/s1.
What are the key properties of tert-butyl (3S)-3-butyl-3-(hydroxymethyl)-2-oxoindole-1-carboxylate?
tert-butyl (3S)-3-butyl-3-(hydroxymethyl)-2-oxoindole-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-butyl-3-(hydroxymethyl)-2-oxoindole-1-carboxylate is sourced from PubChem (CID 46867843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).