methyl N-benzyl-N-[(6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-formylcyclohex-2-en-1-yl]carbamate

C24H37NO4Si — CID 135069184

IUPACmethyl N-benzyl-N-[(6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-formylcyclohex-2-en-1-yl]carbamate
SMILESCOC(=O)N(Cc1ccccc1)C1C=CCC[C@]1(C=O)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H37NO4Si/c1-23(2,3)30(5,6)29-17-16-24(19-26)15-11-10-14-21(24)25(22(27)28-4)18-20-12-8-7-9-13-20/h7-10,12-14,19,21H,11,15-18H2,1-6H3/t21?,24-/m1/s1
InChIKeyACOOEECMUQZCLX-MQNHUJCZSA-N
MW431.65 g/mol
LogP5.57
Rot. Bonds8

About methyl N-benzyl-N-[(6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-formylcyclohex-2-en-1-yl]carbamate

methyl N-benzyl-N-[(6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-formylcyclohex-2-en-1-yl]carbamate (PubChem CID 135069184) has the molecular formula C24H37NO4Si and a molecular weight of 431.65 g/mol. Its IUPAC name is methyl N-benzyl-N-[(6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-formylcyclohex-2-en-1-yl]carbamate.

Molecular Properties

Compound Namemethyl N-benzyl-N-[(6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-formylcyclohex-2-en-1-yl]carbamate
PubChem CID135069184
Molecular FormulaC24H37NO4Si
Molecular Weight431.65 g/mol
Exact Mass431.25
IUPAC Namemethyl N-benzyl-N-[(6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-formylcyclohex-2-en-1-yl]carbamate
SMILESCOC(=O)N(Cc1ccccc1)C1C=CCC[C@]1(C=O)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H37NO4Si/c1-23(2,3)30(5,6)29-17-16-24(19-26)15-11-10-14-21(24)25(22(27)28-4)18-20-12-8-7-9-13-20/h7-10,12-14,19,21H,11,15-18H2,1-6H3/t21?,24-/m1/s1
InChIKeyACOOEECMUQZCLX-MQNHUJCZSA-N
XLogP5.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.65
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-benzyl-N-[(6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-formylcyclohex-2-en-1-yl]carbamate?
The IUPAC name of methyl N-benzyl-N-[(6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-formylcyclohex-2-en-1-yl]carbamate (CID 135069184) is methyl N-benzyl-N-[(6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-formylcyclohex-2-en-1-yl]carbamate.
What is the SMILES notation for methyl N-benzyl-N-[(6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-formylcyclohex-2-en-1-yl]carbamate?
The canonical SMILES for methyl N-benzyl-N-[(6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-formylcyclohex-2-en-1-yl]carbamate is COC(=O)N(Cc1ccccc1)C1C=CCC[C@]1(C=O)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl N-benzyl-N-[(6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-formylcyclohex-2-en-1-yl]carbamate?
The InChIKey is ACOOEECMUQZCLX-MQNHUJCZSA-N. The full InChI is InChI=1S/C24H37NO4Si/c1-23(2,3)30(5,6)29-17-16-24(19-26)15-11-10-14-21(24)25(22(27)28-4)18-20-12-8-7-9-13-20/h7-10,12-14,19,21H,11,15-18H2,1-6H3/t21?,24-/m1/s1.
What are the key properties of methyl N-benzyl-N-[(6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-formylcyclohex-2-en-1-yl]carbamate?
methyl N-benzyl-N-[(6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-formylcyclohex-2-en-1-yl]carbamate has a molecular weight of 431.65 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-benzyl-N-[(6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-formylcyclohex-2-en-1-yl]carbamate is sourced from PubChem (CID 135069184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).