tert-butyl (2S)-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanoate

C18H31NO2 — CID 134918430

IUPACtert-butyl (2S)-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanoate
SMILESCC[C@H](/N=C1\C[C@H]2CC[C@]1(C)C2(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO2/c1-8-13(15(20)21-16(2,3)4)19-14-11-12-9-10-18(14,7)17(12,5)6/h12-13H,8-11H2,1-7H3/b19-14+/t12-,13+,18+/m1/s1
InChIKeyKKDPCEHIGCFGHV-YMKJSNCTSA-N
MW293.45 g/mol
LogP4.39
Rot. Bonds3

About tert-butyl (2S)-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanoate

tert-butyl (2S)-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanoate (PubChem CID 134918430) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanoate
PubChem CID134918430
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Nametert-butyl (2S)-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanoate
SMILESCC[C@H](/N=C1\C[C@H]2CC[C@]1(C)C2(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO2/c1-8-13(15(20)21-16(2,3)4)19-14-11-12-9-10-18(14,7)17(12,5)6/h12-13H,8-11H2,1-7H3/b19-14+/t12-,13+,18+/m1/s1
InChIKeyKKDPCEHIGCFGHV-YMKJSNCTSA-N
XLogP4.39
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanoate?
The IUPAC name of tert-butyl (2S)-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanoate (CID 134918430) is tert-butyl (2S)-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanoate is CC[C@H](/N=C1\C[C@H]2CC[C@]1(C)C2(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanoate?
The InChIKey is KKDPCEHIGCFGHV-YMKJSNCTSA-N. The full InChI is InChI=1S/C18H31NO2/c1-8-13(15(20)21-16(2,3)4)19-14-11-12-9-10-18(14,7)17(12,5)6/h12-13H,8-11H2,1-7H3/b19-14+/t12-,13+,18+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanoate?
tert-butyl (2S)-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanoate has a molecular weight of 293.45 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanoate is sourced from PubChem (CID 134918430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).