methyl (1S,3S,4R)-3-amino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate

C12H21NO2 — CID 97036353

IUPACmethyl (1S,3S,4R)-3-amino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)[C@@]12CC[C@@](C)([C@@H](N)C1)C2(C)C
InChIInChI=1S/C12H21NO2/c1-10(2)11(3)5-6-12(10,7-8(11)13)9(14)15-4/h8H,5-7,13H2,1-4H3/t8-,11-,12+/m0/s1
InChIKeyFJOFSQOENBVKBX-KPXOXKRLSA-N
MW211.30 g/mol
LogP1.70
Rot. Bonds1

About methyl (1S,3S,4R)-3-amino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate

methyl (1S,3S,4R)-3-amino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 97036353) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is methyl (1S,3S,4R)-3-amino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,4R)-3-amino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
PubChem CID97036353
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namemethyl (1S,3S,4R)-3-amino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)[C@@]12CC[C@@](C)([C@@H](N)C1)C2(C)C
InChIInChI=1S/C12H21NO2/c1-10(2)11(3)5-6-12(10,7-8(11)13)9(14)15-4/h8H,5-7,13H2,1-4H3/t8-,11-,12+/m0/s1
InChIKeyFJOFSQOENBVKBX-KPXOXKRLSA-N
XLogP1.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1S,3S,4R)-3-amino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Related Compounds

methyl (1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
CID 6543385
methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate
CID 12586517
(1S,3R,4S)-3-hydroxy-N'-[(1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbohydrazide
CID 98364011
methyl 1-(3-tert-butyloxetan-3-yl)cyclopropane-1-carboxylate
CID 116875048
[(1R,2R,4S)-4-methoxycarbonyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxochromene-3-carboxylate
CID 6959589
(1S,4S,5R)-1-methoxycarbonyl-4,6,6-trimethylbicyclo[2.1.1]hexane-5-carboxylic acid
CID 124748026
methyl 1-(1-aminocyclopropyl)cyclopentane-1-carboxylate
CID 115016491
methyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate
CID 11644083
methyl (1R,4S)-4-carbamoyl-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carboxylate
CID 97036385
methyl 2,2-dichloro-3-methylbicyclo[1.1.1]pentane-1-carboxylate
CID 15579837
N-(2-aminoethyl)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide
CID 102547257
benzoyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
CID 176891968

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,4R)-3-amino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of methyl (1S,3S,4R)-3-amino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate (CID 97036353) is methyl (1S,3S,4R)-3-amino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for methyl (1S,3S,4R)-3-amino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for methyl (1S,3S,4R)-3-amino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate is COC(=O)[C@@]12CC[C@@](C)([C@@H](N)C1)C2(C)C.
What is the InChIKey of methyl (1S,3S,4R)-3-amino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is FJOFSQOENBVKBX-KPXOXKRLSA-N. The full InChI is InChI=1S/C12H21NO2/c1-10(2)11(3)5-6-12(10,7-8(11)13)9(14)15-4/h8H,5-7,13H2,1-4H3/t8-,11-,12+/m0/s1.
What are the key properties of methyl (1S,3S,4R)-3-amino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate?
methyl (1S,3S,4R)-3-amino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,4R)-3-amino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 97036353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).