tert-butyl N-[4-[[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]phenyl]carbamate

C22H31N3O3 — CID 9371997

IUPACtert-butyl N-[4-[[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N/N=C2/C[C@H]3CC[C@]2(C)C3(C)C)cc1
InChIInChI=1S/C22H31N3O3/c1-20(2,3)28-19(27)23-16-9-7-14(8-10-16)18(26)25-24-17-13-15-11-12-22(17,6)21(15,4)5/h7-10,15H,11-13H2,1-6H3,(H,23,27)(H,25,26)/b24-17-/t15-,22+/m1/s1
InChIKeyMBLLJMLFTCDKIV-XWHCZJMYSA-N
MW385.51 g/mol
LogP4.97
Rot. Bonds3

About tert-butyl N-[4-[[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]phenyl]carbamate

tert-butyl N-[4-[[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]phenyl]carbamate (PubChem CID 9371997) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is tert-butyl N-[4-[[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]phenyl]carbamate
PubChem CID9371997
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Nametert-butyl N-[4-[[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N/N=C2/C[C@H]3CC[C@]2(C)C3(C)C)cc1
InChIInChI=1S/C22H31N3O3/c1-20(2,3)28-19(27)23-16-9-7-14(8-10-16)18(26)25-24-17-13-15-11-12-22(17,6)21(15,4)5/h7-10,15H,11-13H2,1-6H3,(H,23,27)(H,25,26)/b24-17-/t15-,22+/m1/s1
InChIKeyMBLLJMLFTCDKIV-XWHCZJMYSA-N
XLogP4.97
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

methyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate
CID 9371298
tert-butyl N-[3-oxo-3-[(2Z)-2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]propyl]carbamate
CID 9372150
3-(carbamoylamino)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23328034
4-pyrrolidin-1-ylsulfonyl-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327886
3-bromo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23314749
4-bromo-N-[2-oxo-2-[(2E)-2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide
CID 9371020
2-fluoro-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23328031
ethyl N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate
CID 9370610
4-ethoxy-N-[2-oxo-2-[(2Z)-2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide
CID 9371123
4-ethoxy-N-[2-oxo-2-[(2Z)-2-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide
CID 23327938
tert-butyl N-[4-[[4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]phenyl]carbamoyl]phenyl]carbamate
CID 67687065
2-(4-methoxyphenyl)-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 23327872

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]phenyl]carbamate (CID 9371997) is tert-butyl N-[4-[[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)N/N=C2/C[C@H]3CC[C@]2(C)C3(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]phenyl]carbamate?
The InChIKey is MBLLJMLFTCDKIV-XWHCZJMYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-20(2,3)28-19(27)23-16-9-7-14(8-10-16)18(26)25-24-17-13-15-11-12-22(17,6)21(15,4)5/h7-10,15H,11-13H2,1-6H3,(H,23,27)(H,25,26)/b24-17-/t15-,22+/m1/s1.
What are the key properties of tert-butyl N-[4-[[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]phenyl]carbamate has a molecular weight of 385.51 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 9371997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).