trans-ethyl (1R,3R)-3-[[cyclopropyl-[(2R)-3-methylbutan-2-yl]amino]methyl]cyclohexane-1-carboxylate

C18H33NO2 — CID 100611265

IUPACtrans-ethyl (1R,3R)-3-[[cyclopropyl-[(2R)-3-methylbutan-2-yl]amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@@H](CN(C2CC2)[C@H](C)C(C)C)C1
InChIInChI=1S/C18H33NO2/c1-5-21-18(20)16-8-6-7-15(11-16)12-19(17-9-10-17)14(4)13(2)3/h13-17H,5-12H2,1-4H3/t14-,15-,16-/m1/s1
InChIKeyBERZTNXWTQQVHJ-BZUAXINKSA-N
MW295.47 g/mol
LogP3.86
Rot. Bonds7

About trans-ethyl (1R,3R)-3-[[cyclopropyl-[(2R)-3-methylbutan-2-yl]amino]methyl]cyclohexane-1-carboxylate

trans-ethyl (1R,3R)-3-[[cyclopropyl-[(2R)-3-methylbutan-2-yl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 100611265) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is trans-ethyl (1R,3R)-3-[[cyclopropyl-[(2R)-3-methylbutan-2-yl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,3R)-3-[[cyclopropyl-[(2R)-3-methylbutan-2-yl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID100611265
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Nametrans-ethyl (1R,3R)-3-[[cyclopropyl-[(2R)-3-methylbutan-2-yl]amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@@H](CN(C2CC2)[C@H](C)C(C)C)C1
InChIInChI=1S/C18H33NO2/c1-5-21-18(20)16-8-6-7-15(11-16)12-19(17-9-10-17)14(4)13(2)3/h13-17H,5-12H2,1-4H3/t14-,15-,16-/m1/s1
InChIKeyBERZTNXWTQQVHJ-BZUAXINKSA-N
XLogP3.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze trans-ethyl (1R,3R)-3-[[cyclopropyl-[(2R)-3-methylbutan-2-yl]amino]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl 3-[[cyclopropyl(3-methylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylate
CID 91648750
ethyl 3-[2-[cyclopropyl(methyl)amino]propylamino]cyclohexane-1-carboxylate
CID 104879694
1-O-ethyl 3-O-methyl cyclohexane-1,3-dicarboxylate
CID 66983859
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
cis-ethyl (1S,3R)-3-(morpholin-4-ylmethyl)cyclohexane-1-carboxylate
CID 99785632
cis-ethyl (1R,3S)-3-(hydroxymethyl)cyclopentane-1-carboxylate
CID 10607292
ethyl 3-(trifluoromethoxy)cyclohexane-1-carboxylate
CID 137347095
3-O-ethyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
CID 91407609
ethyl cyclobutanecarboxylate;formic acid
CID 158508137
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethyl 3-nitrocyclohexane-1-carboxylate
CID 121272582
ethyl 4-(3-chloro-3-oxopropyl)cycloheptane-1-carboxylate
CID 137445547

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,3R)-3-[[cyclopropyl-[(2R)-3-methylbutan-2-yl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,3R)-3-[[cyclopropyl-[(2R)-3-methylbutan-2-yl]amino]methyl]cyclohexane-1-carboxylate (CID 100611265) is trans-ethyl (1R,3R)-3-[[cyclopropyl-[(2R)-3-methylbutan-2-yl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,3R)-3-[[cyclopropyl-[(2R)-3-methylbutan-2-yl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,3R)-3-[[cyclopropyl-[(2R)-3-methylbutan-2-yl]amino]methyl]cyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CCC[C@@H](CN(C2CC2)[C@H](C)C(C)C)C1.
What is the InChIKey of trans-ethyl (1R,3R)-3-[[cyclopropyl-[(2R)-3-methylbutan-2-yl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is BERZTNXWTQQVHJ-BZUAXINKSA-N. The full InChI is InChI=1S/C18H33NO2/c1-5-21-18(20)16-8-6-7-15(11-16)12-19(17-9-10-17)14(4)13(2)3/h13-17H,5-12H2,1-4H3/t14-,15-,16-/m1/s1.
What are the key properties of trans-ethyl (1R,3R)-3-[[cyclopropyl-[(2R)-3-methylbutan-2-yl]amino]methyl]cyclohexane-1-carboxylate?
trans-ethyl (1R,3R)-3-[[cyclopropyl-[(2R)-3-methylbutan-2-yl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 295.47 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,3R)-3-[[cyclopropyl-[(2R)-3-methylbutan-2-yl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 100611265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).