[3,3-dimethyl-1-[[4-tri(propan-2-yl)silyloxycyclohexyl]amino]butan-2-yl]carbamic acid

C22H46N2O3Si — CID 67085134

IUPAC[3,3-dimethyl-1-[[4-tri(propan-2-yl)silyloxycyclohexyl]amino]butan-2-yl]carbamic acid
SMILESCC(C)[Si](OC1CCC(NCC(NC(=O)O)C(C)(C)C)CC1)(C(C)C)C(C)C
InChIInChI=1S/C22H46N2O3Si/c1-15(2)28(16(3)4,17(5)6)27-19-12-10-18(11-13-19)23-14-20(22(7,8)9)24-21(25)26/h15-20,23-24H,10-14H2,1-9H3,(H,25,26)
InChIKeyGQFLWVPXIMJCOP-UHFFFAOYSA-N
MW414.71 g/mol
LogP5.76
Rot. Bonds9

About [3,3-dimethyl-1-[[4-tri(propan-2-yl)silyloxycyclohexyl]amino]butan-2-yl]carbamic acid

[3,3-dimethyl-1-[[4-tri(propan-2-yl)silyloxycyclohexyl]amino]butan-2-yl]carbamic acid (PubChem CID 67085134) has the molecular formula C22H46N2O3Si and a molecular weight of 414.71 g/mol. Its IUPAC name is [3,3-dimethyl-1-[[4-tri(propan-2-yl)silyloxycyclohexyl]amino]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[3,3-dimethyl-1-[[4-tri(propan-2-yl)silyloxycyclohexyl]amino]butan-2-yl]carbamic acid
PubChem CID67085134
Molecular FormulaC22H46N2O3Si
Molecular Weight414.71 g/mol
Exact Mass414.33
IUPAC Name[3,3-dimethyl-1-[[4-tri(propan-2-yl)silyloxycyclohexyl]amino]butan-2-yl]carbamic acid
SMILESCC(C)[Si](OC1CCC(NCC(NC(=O)O)C(C)(C)C)CC1)(C(C)C)C(C)C
InChIInChI=1S/C22H46N2O3Si/c1-15(2)28(16(3)4,17(5)6)27-19-12-10-18(11-13-19)23-14-20(22(7,8)9)24-21(25)26/h15-20,23-24H,10-14H2,1-9H3,(H,25,26)
InChIKeyGQFLWVPXIMJCOP-UHFFFAOYSA-N
XLogP5.76
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.71
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-1-[[4-tri(propan-2-yl)silyloxycyclohexyl]amino]butan-2-yl]carbamic acid?
The IUPAC name of [3,3-dimethyl-1-[[4-tri(propan-2-yl)silyloxycyclohexyl]amino]butan-2-yl]carbamic acid (CID 67085134) is [3,3-dimethyl-1-[[4-tri(propan-2-yl)silyloxycyclohexyl]amino]butan-2-yl]carbamic acid.
What is the SMILES notation for [3,3-dimethyl-1-[[4-tri(propan-2-yl)silyloxycyclohexyl]amino]butan-2-yl]carbamic acid?
The canonical SMILES for [3,3-dimethyl-1-[[4-tri(propan-2-yl)silyloxycyclohexyl]amino]butan-2-yl]carbamic acid is CC(C)[Si](OC1CCC(NCC(NC(=O)O)C(C)(C)C)CC1)(C(C)C)C(C)C.
What is the InChIKey of [3,3-dimethyl-1-[[4-tri(propan-2-yl)silyloxycyclohexyl]amino]butan-2-yl]carbamic acid?
The InChIKey is GQFLWVPXIMJCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N2O3Si/c1-15(2)28(16(3)4,17(5)6)27-19-12-10-18(11-13-19)23-14-20(22(7,8)9)24-21(25)26/h15-20,23-24H,10-14H2,1-9H3,(H,25,26).
What are the key properties of [3,3-dimethyl-1-[[4-tri(propan-2-yl)silyloxycyclohexyl]amino]butan-2-yl]carbamic acid?
[3,3-dimethyl-1-[[4-tri(propan-2-yl)silyloxycyclohexyl]amino]butan-2-yl]carbamic acid has a molecular weight of 414.71 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-1-[[4-tri(propan-2-yl)silyloxycyclohexyl]amino]butan-2-yl]carbamic acid is sourced from PubChem (CID 67085134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).