ethyl N-ethoxycarbonyl-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate

C16H26N2O4 — CID 7173796

IUPACethyl N-ethoxycarbonyl-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate
SMILESCCOC(=O)N(/N=C1/C[C@@H]2CC[C@@]1(C)C2(C)C)C(=O)OCC
InChIInChI=1S/C16H26N2O4/c1-6-21-13(19)18(14(20)22-7-2)17-12-10-11-8-9-16(12,5)15(11,3)4/h11H,6-10H2,1-5H3/b17-12-/t11-,16+/m0/s1
InChIKeyDZXVJZZRYADWSG-RDTHRXSYSA-N
MW310.39 g/mol
LogP3.80
Rot. Bonds3

About ethyl N-ethoxycarbonyl-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate

ethyl N-ethoxycarbonyl-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate (PubChem CID 7173796) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is ethyl N-ethoxycarbonyl-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate.

Molecular Properties

Compound Nameethyl N-ethoxycarbonyl-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate
PubChem CID7173796
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Nameethyl N-ethoxycarbonyl-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate
SMILESCCOC(=O)N(/N=C1/C[C@@H]2CC[C@@]1(C)C2(C)C)C(=O)OCC
InChIInChI=1S/C16H26N2O4/c1-6-21-13(19)18(14(20)22-7-2)17-12-10-11-8-9-16(12,5)15(11,3)4/h11H,6-10H2,1-5H3/b17-12-/t11-,16+/m0/s1
InChIKeyDZXVJZZRYADWSG-RDTHRXSYSA-N
XLogP3.80
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-ethoxycarbonyl-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate?
The IUPAC name of ethyl N-ethoxycarbonyl-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate (CID 7173796) is ethyl N-ethoxycarbonyl-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate.
What is the SMILES notation for ethyl N-ethoxycarbonyl-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate?
The canonical SMILES for ethyl N-ethoxycarbonyl-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate is CCOC(=O)N(/N=C1/C[C@@H]2CC[C@@]1(C)C2(C)C)C(=O)OCC.
What is the InChIKey of ethyl N-ethoxycarbonyl-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate?
The InChIKey is DZXVJZZRYADWSG-RDTHRXSYSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-6-21-13(19)18(14(20)22-7-2)17-12-10-11-8-9-16(12,5)15(11,3)4/h11H,6-10H2,1-5H3/b17-12-/t11-,16+/m0/s1.
What are the key properties of ethyl N-ethoxycarbonyl-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate?
ethyl N-ethoxycarbonyl-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate has a molecular weight of 310.39 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-ethoxycarbonyl-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate is sourced from PubChem (CID 7173796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).