tert-butyl N-[(1R,4Z,8S)-8-formylcyclooct-4-en-1-yl]carbamate

C14H23NO3 — CID 87517465

IUPACtert-butyl N-[(1R,4Z,8S)-8-formylcyclooct-4-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC/C=C\CC[C@@H]1C=O
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-12-9-7-5-4-6-8-11(12)10-16/h4-5,10-12H,6-9H2,1-3H3,(H,15,17)/b5-4-/t11-,12-/m1/s1
InChIKeyMQWFDBUONPZNGK-XLMCQVRKSA-N
MW253.34 g/mol
LogP2.83
Rot. Bonds2

About tert-butyl N-[(1R,4Z,8S)-8-formylcyclooct-4-en-1-yl]carbamate

tert-butyl N-[(1R,4Z,8S)-8-formylcyclooct-4-en-1-yl]carbamate (PubChem CID 87517465) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl N-[(1R,4Z,8S)-8-formylcyclooct-4-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,4Z,8S)-8-formylcyclooct-4-en-1-yl]carbamate
PubChem CID87517465
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl N-[(1R,4Z,8S)-8-formylcyclooct-4-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC/C=C\CC[C@@H]1C=O
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-12-9-7-5-4-6-8-11(12)10-16/h4-5,10-12H,6-9H2,1-3H3,(H,15,17)/b5-4-/t11-,12-/m1/s1
InChIKeyMQWFDBUONPZNGK-XLMCQVRKSA-N
XLogP2.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
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 tert-butyl N-[(1R,4Z,8S)-8-formylcyclooct-4-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,4Z,8S)-8-formylcyclooct-4-en-1-yl]carbamate (CID 87517465) is tert-butyl N-[(1R,4Z,8S)-8-formylcyclooct-4-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,4Z,8S)-8-formylcyclooct-4-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,4Z,8S)-8-formylcyclooct-4-en-1-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC/C=C\CC[C@@H]1C=O.
What is the InChIKey of tert-butyl N-[(1R,4Z,8S)-8-formylcyclooct-4-en-1-yl]carbamate?
The InChIKey is MQWFDBUONPZNGK-XLMCQVRKSA-N. The full InChI is InChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-12-9-7-5-4-6-8-11(12)10-16/h4-5,10-12H,6-9H2,1-3H3,(H,15,17)/b5-4-/t11-,12-/m1/s1.
What are the key properties of tert-butyl N-[(1R,4Z,8S)-8-formylcyclooct-4-en-1-yl]carbamate?
tert-butyl N-[(1R,4Z,8S)-8-formylcyclooct-4-en-1-yl]carbamate has a molecular weight of 253.34 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,4Z,8S)-8-formylcyclooct-4-en-1-yl]carbamate is sourced from PubChem (CID 87517465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).