ethyl (1S,2R,3S,4R)-3-[cyclopropyl(methyl)amino]bicyclo[2.2.1]heptane-2-carboxylate

C14H23NO2 — CID 142701505

IUPACethyl (1S,2R,3S,4R)-3-[cyclopropyl(methyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1N(C)C1CC1
InChIInChI=1S/C14H23NO2/c1-3-17-14(16)12-9-4-5-10(8-9)13(12)15(2)11-6-7-11/h9-13H,3-8H2,1-2H3/t9-,10+,12+,13-/m0/s1
InChIKeyKWAMNRZWIHZBHE-YGNMPJRFSA-N
MW237.34 g/mol
LogP2.06
Rot. Bonds4

About ethyl (1S,2R,3S,4R)-3-[cyclopropyl(methyl)amino]bicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,2R,3S,4R)-3-[cyclopropyl(methyl)amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 142701505) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is ethyl (1S,2R,3S,4R)-3-[cyclopropyl(methyl)amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3S,4R)-3-[cyclopropyl(methyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID142701505
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Nameethyl (1S,2R,3S,4R)-3-[cyclopropyl(methyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1N(C)C1CC1
InChIInChI=1S/C14H23NO2/c1-3-17-14(16)12-9-4-5-10(8-9)13(12)15(2)11-6-7-11/h9-13H,3-8H2,1-2H3/t9-,10+,12+,13-/m0/s1
InChIKeyKWAMNRZWIHZBHE-YGNMPJRFSA-N
XLogP2.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (1S,2R,3S,4R)-3-[cyclopropyl(methyl)amino]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 (1R,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate
CID 98135731
ethyl (2R,3S,4R)-3-(2-methylpropylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 145490789
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 (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride
CID 154706269
ethyl N-[4-[4-[ethoxycarbonyl(methyl)amino]cyclohexyl]cyclohexyl]-N-methylcarbamate
CID 123982120
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
ethyl 4-[methyl(pyridin-4-yl)amino]cyclohexane-1-carboxylate
CID 115149189

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3S,4R)-3-[cyclopropyl(methyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,2R,3S,4R)-3-[cyclopropyl(methyl)amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 142701505) is ethyl (1S,2R,3S,4R)-3-[cyclopropyl(methyl)amino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3S,4R)-3-[cyclopropyl(methyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,2R,3S,4R)-3-[cyclopropyl(methyl)amino]bicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1N(C)C1CC1.
What is the InChIKey of ethyl (1S,2R,3S,4R)-3-[cyclopropyl(methyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KWAMNRZWIHZBHE-YGNMPJRFSA-N. The full InChI is InChI=1S/C14H23NO2/c1-3-17-14(16)12-9-4-5-10(8-9)13(12)15(2)11-6-7-11/h9-13H,3-8H2,1-2H3/t9-,10+,12+,13-/m0/s1.
What are the key properties of ethyl (1S,2R,3S,4R)-3-[cyclopropyl(methyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,2R,3S,4R)-3-[cyclopropyl(methyl)amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 237.34 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3S,4R)-3-[cyclopropyl(methyl)amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 142701505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).