methyl N-benzyl-N-[(1S,6R)-6-ethyl-6-formylcyclohex-2-en-1-yl]carbamate

C18H23NO3 — CID 101185014

IUPACmethyl N-benzyl-N-[(1S,6R)-6-ethyl-6-formylcyclohex-2-en-1-yl]carbamate
SMILESCC[C@@]1(C=O)CCC=C[C@@H]1N(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C18H23NO3/c1-3-18(14-20)12-8-7-11-16(18)19(17(21)22-2)13-15-9-5-4-6-10-15/h4-7,9-11,14,16H,3,8,12-13H2,1-2H3/t16-,18-/m0/s1
InChIKeyYGCPMXQSLDADAX-WMZOPIPTSA-N
MW301.39 g/mol
LogP3.57
Rot. Bonds5

About methyl N-benzyl-N-[(1S,6R)-6-ethyl-6-formylcyclohex-2-en-1-yl]carbamate

methyl N-benzyl-N-[(1S,6R)-6-ethyl-6-formylcyclohex-2-en-1-yl]carbamate (PubChem CID 101185014) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is methyl N-benzyl-N-[(1S,6R)-6-ethyl-6-formylcyclohex-2-en-1-yl]carbamate.

Molecular Properties

Compound Namemethyl N-benzyl-N-[(1S,6R)-6-ethyl-6-formylcyclohex-2-en-1-yl]carbamate
PubChem CID101185014
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Namemethyl N-benzyl-N-[(1S,6R)-6-ethyl-6-formylcyclohex-2-en-1-yl]carbamate
SMILESCC[C@@]1(C=O)CCC=C[C@@H]1N(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C18H23NO3/c1-3-18(14-20)12-8-7-11-16(18)19(17(21)22-2)13-15-9-5-4-6-10-15/h4-7,9-11,14,16H,3,8,12-13H2,1-2H3/t16-,18-/m0/s1
InChIKeyYGCPMXQSLDADAX-WMZOPIPTSA-N
XLogP3.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[(1S,6R)-6-ethyl-6-formylcyclohex-2-en-1-yl]carbamate?
The IUPAC name of methyl N-benzyl-N-[(1S,6R)-6-ethyl-6-formylcyclohex-2-en-1-yl]carbamate (CID 101185014) is methyl N-benzyl-N-[(1S,6R)-6-ethyl-6-formylcyclohex-2-en-1-yl]carbamate.
What is the SMILES notation for methyl N-benzyl-N-[(1S,6R)-6-ethyl-6-formylcyclohex-2-en-1-yl]carbamate?
The canonical SMILES for methyl N-benzyl-N-[(1S,6R)-6-ethyl-6-formylcyclohex-2-en-1-yl]carbamate is CC[C@@]1(C=O)CCC=C[C@@H]1N(Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl N-benzyl-N-[(1S,6R)-6-ethyl-6-formylcyclohex-2-en-1-yl]carbamate?
The InChIKey is YGCPMXQSLDADAX-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H23NO3/c1-3-18(14-20)12-8-7-11-16(18)19(17(21)22-2)13-15-9-5-4-6-10-15/h4-7,9-11,14,16H,3,8,12-13H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of methyl N-benzyl-N-[(1S,6R)-6-ethyl-6-formylcyclohex-2-en-1-yl]carbamate?
methyl N-benzyl-N-[(1S,6R)-6-ethyl-6-formylcyclohex-2-en-1-yl]carbamate has a molecular weight of 301.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-benzyl-N-[(1S,6R)-6-ethyl-6-formylcyclohex-2-en-1-yl]carbamate is sourced from PubChem (CID 101185014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).