ethyl (3R,4R,5S)-4,5-diamino-3-hydroxycyclohexene-1-carboxylate

C9H16N2O3 — CID 138984171

IUPACethyl (3R,4R,5S)-4,5-diamino-3-hydroxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](O)[C@H](N)[C@@H](N)C1
InChIInChI=1S/C9H16N2O3/c1-2-14-9(13)5-3-6(10)8(11)7(12)4-5/h4,6-8,12H,2-3,10-11H2,1H3/t6-,7+,8+/m0/s1
InChIKeyLRJVAWGTXDUBGY-XLPZGREQSA-N
MW200.24 g/mol
LogP-1.10
Rot. Bonds2

About ethyl (3R,4R,5S)-4,5-diamino-3-hydroxycyclohexene-1-carboxylate

ethyl (3R,4R,5S)-4,5-diamino-3-hydroxycyclohexene-1-carboxylate (PubChem CID 138984171) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is ethyl (3R,4R,5S)-4,5-diamino-3-hydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R,5S)-4,5-diamino-3-hydroxycyclohexene-1-carboxylate
PubChem CID138984171
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Nameethyl (3R,4R,5S)-4,5-diamino-3-hydroxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](O)[C@H](N)[C@@H](N)C1
InChIInChI=1S/C9H16N2O3/c1-2-14-9(13)5-3-6(10)8(11)7(12)4-5/h4,6-8,12H,2-3,10-11H2,1H3/t6-,7+,8+/m0/s1
InChIKeyLRJVAWGTXDUBGY-XLPZGREQSA-N
XLogP-1.10
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R,5S)-4,5-diamino-3-hydroxycyclohexene-1-carboxylate?
The IUPAC name of ethyl (3R,4R,5S)-4,5-diamino-3-hydroxycyclohexene-1-carboxylate (CID 138984171) is ethyl (3R,4R,5S)-4,5-diamino-3-hydroxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3R,4R,5S)-4,5-diamino-3-hydroxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3R,4R,5S)-4,5-diamino-3-hydroxycyclohexene-1-carboxylate is CCOC(=O)C1=C[C@@H](O)[C@H](N)[C@@H](N)C1.
What is the InChIKey of ethyl (3R,4R,5S)-4,5-diamino-3-hydroxycyclohexene-1-carboxylate?
The InChIKey is LRJVAWGTXDUBGY-XLPZGREQSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-2-14-9(13)5-3-6(10)8(11)7(12)4-5/h4,6-8,12H,2-3,10-11H2,1H3/t6-,7+,8+/m0/s1.
What are the key properties of ethyl (3R,4R,5S)-4,5-diamino-3-hydroxycyclohexene-1-carboxylate?
ethyl (3R,4R,5S)-4,5-diamino-3-hydroxycyclohexene-1-carboxylate has a molecular weight of 200.24 g/mol, XLogP of -1.10, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R,5S)-4,5-diamino-3-hydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 138984171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).