[1-hydroxy-3,3-dimethyl-1-[3-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]carbamic acid

C22H39NO4Si — CID 69108234

IUPAC[1-hydroxy-3,3-dimethyl-1-[3-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]carbamic acid
SMILESCC(C)[Si](Oc1cccc(C(O)C(NC(=O)O)C(C)(C)C)c1)(C(C)C)C(C)C
InChIInChI=1S/C22H39NO4Si/c1-14(2)28(15(3)4,16(5)6)27-18-12-10-11-17(13-18)19(24)20(22(7,8)9)23-21(25)26/h10-16,19-20,23-24H,1-9H3,(H,25,26)
InChIKeyRVRZOZMIIGCAGG-UHFFFAOYSA-N
MW409.64 g/mol
LogP5.96
Rot. Bonds8

About [1-hydroxy-3,3-dimethyl-1-[3-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]carbamic acid

[1-hydroxy-3,3-dimethyl-1-[3-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]carbamic acid (PubChem CID 69108234) has the molecular formula C22H39NO4Si and a molecular weight of 409.64 g/mol. Its IUPAC name is [1-hydroxy-3,3-dimethyl-1-[3-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-hydroxy-3,3-dimethyl-1-[3-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]carbamic acid
PubChem CID69108234
Molecular FormulaC22H39NO4Si
Molecular Weight409.64 g/mol
Exact Mass409.26
IUPAC Name[1-hydroxy-3,3-dimethyl-1-[3-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]carbamic acid
SMILESCC(C)[Si](Oc1cccc(C(O)C(NC(=O)O)C(C)(C)C)c1)(C(C)C)C(C)C
InChIInChI=1S/C22H39NO4Si/c1-14(2)28(15(3)4,16(5)6)27-18-12-10-11-17(13-18)19(24)20(22(7,8)9)23-21(25)26/h10-16,19-20,23-24H,1-9H3,(H,25,26)
InChIKeyRVRZOZMIIGCAGG-UHFFFAOYSA-N
XLogP5.96
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.64
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-tert-butylphenoxy)-tri(propan-2-yl)silane
CID 164678571
[(1S)-1-amino-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid
CID 69021650
[1-hydroxy-1-(3-methoxyphenyl)-4,4-dimethylpentan-3-yl]carbamic acid
CID 69108132
tert-butyl N-[(2S)-1-hydroxy-1-(3-methoxyphenyl)propan-2-yl]carbamate
CID 70799961
1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethanol
CID 66660384
methyl 2-[hydroxy-(3-methoxyphenyl)methyl]-3-methylbutanoate
CID 62394027
3-methyl-1-(3-propan-2-yloxyphenyl)butane-1,2-diol
CID 103456619
N-tert-butyl-2-[3-[(1R)-1-hydroxyethyl]phenoxy]propanamide
CID 78933960
methyl 2-[hydroxy-(3-propan-2-yloxyphenyl)methyl]-3-methylbutanoate
CID 62396964
methyl 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate
CID 107105204
N-[1-(3-ethoxyphenyl)ethyl]-2-hydroxy-2-phenylacetamide
CID 111432554
tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3,3-dimethyl-1-[3-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]carbamic acid?
The IUPAC name of [1-hydroxy-3,3-dimethyl-1-[3-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]carbamic acid (CID 69108234) is [1-hydroxy-3,3-dimethyl-1-[3-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]carbamic acid.
What is the SMILES notation for [1-hydroxy-3,3-dimethyl-1-[3-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]carbamic acid?
The canonical SMILES for [1-hydroxy-3,3-dimethyl-1-[3-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]carbamic acid is CC(C)[Si](Oc1cccc(C(O)C(NC(=O)O)C(C)(C)C)c1)(C(C)C)C(C)C.
What is the InChIKey of [1-hydroxy-3,3-dimethyl-1-[3-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]carbamic acid?
The InChIKey is RVRZOZMIIGCAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO4Si/c1-14(2)28(15(3)4,16(5)6)27-18-12-10-11-17(13-18)19(24)20(22(7,8)9)23-21(25)26/h10-16,19-20,23-24H,1-9H3,(H,25,26).
What are the key properties of [1-hydroxy-3,3-dimethyl-1-[3-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]carbamic acid?
[1-hydroxy-3,3-dimethyl-1-[3-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]carbamic acid has a molecular weight of 409.64 g/mol, XLogP of 5.96, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3,3-dimethyl-1-[3-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]carbamic acid is sourced from PubChem (CID 69108234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).