ethyl (2R,3S,4R)-3-(2-methylpropylamino)bicyclo[2.2.1]heptane-2-carboxylate

C14H25NO2 — CID 145490789

IUPACethyl (2R,3S,4R)-3-(2-methylpropylamino)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C2CC[C@H](C2)[C@@H]1NCC(C)C
InChIInChI=1S/C14H25NO2/c1-4-17-14(16)12-10-5-6-11(7-10)13(12)15-8-9(2)3/h9-13,15H,4-8H2,1-3H3/t10?,11-,12-,13+/m1/s1
InChIKeyIWSSILFXMNAAPV-HYWTVENDSA-N
MW239.36 g/mol
LogP2.21
Rot. Bonds5

About ethyl (2R,3S,4R)-3-(2-methylpropylamino)bicyclo[2.2.1]heptane-2-carboxylate

ethyl (2R,3S,4R)-3-(2-methylpropylamino)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 145490789) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is ethyl (2R,3S,4R)-3-(2-methylpropylamino)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,4R)-3-(2-methylpropylamino)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID145490789
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Nameethyl (2R,3S,4R)-3-(2-methylpropylamino)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C2CC[C@H](C2)[C@@H]1NCC(C)C
InChIInChI=1S/C14H25NO2/c1-4-17-14(16)12-10-5-6-11(7-10)13(12)15-8-9(2)3/h9-13,15H,4-8H2,1-3H3/t10?,11-,12-,13+/m1/s1
InChIKeyIWSSILFXMNAAPV-HYWTVENDSA-N
XLogP2.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (2R,3S,4R)-3-(2-methylpropylamino)bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
ethyl (1S,2R,3S,4R)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 66658077
ethyl (1R,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate
CID 98135731
ethyl (4R)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 69086292
ethyl (1S,2R,3S,4R)-3-[cyclopropyl(methyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 142701505
ethyl 3-aminobicyclo[2.2.2]octane-2-carboxylate
CID 122519866
ethyl (2S,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate
CID 131632299
ethyl (3S)-3-hydroxybicyclo[2.2.2]octane-2-carboxylate
CID 146555568
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
ethyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride
CID 154706269

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,4R)-3-(2-methylpropylamino)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (2R,3S,4R)-3-(2-methylpropylamino)bicyclo[2.2.1]heptane-2-carboxylate (CID 145490789) is ethyl (2R,3S,4R)-3-(2-methylpropylamino)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S,4R)-3-(2-methylpropylamino)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (2R,3S,4R)-3-(2-methylpropylamino)bicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@H]1C2CC[C@H](C2)[C@@H]1NCC(C)C.
What is the InChIKey of ethyl (2R,3S,4R)-3-(2-methylpropylamino)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is IWSSILFXMNAAPV-HYWTVENDSA-N. The full InChI is InChI=1S/C14H25NO2/c1-4-17-14(16)12-10-5-6-11(7-10)13(12)15-8-9(2)3/h9-13,15H,4-8H2,1-3H3/t10?,11-,12-,13+/m1/s1.
What are the key properties of ethyl (2R,3S,4R)-3-(2-methylpropylamino)bicyclo[2.2.1]heptane-2-carboxylate?
ethyl (2R,3S,4R)-3-(2-methylpropylamino)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 239.36 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,4R)-3-(2-methylpropylamino)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 145490789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).