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

C14H26N2O3 — CID 70791582

IUPACethyl (3R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)C(N)[C@@H](N)C1
InChIInChI=1S/C14H26N2O3/c1-4-10(5-2)19-12-8-9(14(17)18-6-3)7-11(15)13(12)16/h8,10-13H,4-7,15-16H2,1-3H3/t11-,12+,13?/m0/s1
InChIKeyZQHDOCVIXITHQU-LAGVYOHYSA-N
MW270.37 g/mol
LogP1.11
Rot. Bonds6

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

ethyl (3R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylate (PubChem CID 70791582) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is ethyl (3R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylate
PubChem CID70791582
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Nameethyl (3R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)C(N)[C@@H](N)C1
InChIInChI=1S/C14H26N2O3/c1-4-10(5-2)19-12-8-9(14(17)18-6-3)7-11(15)13(12)16/h8,10-13H,4-7,15-16H2,1-3H3/t11-,12+,13?/m0/s1
InChIKeyZQHDOCVIXITHQU-LAGVYOHYSA-N
XLogP1.11
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylate?
The IUPAC name of ethyl (3R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylate (CID 70791582) is ethyl (3R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylate is CCOC(=O)C1=C[C@@H](OC(CC)CC)C(N)[C@@H](N)C1.
What is the InChIKey of ethyl (3R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylate?
The InChIKey is ZQHDOCVIXITHQU-LAGVYOHYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-4-10(5-2)19-12-8-9(14(17)18-6-3)7-11(15)13(12)16/h8,10-13H,4-7,15-16H2,1-3H3/t11-,12+,13?/m0/s1.
What are the key properties of ethyl (3R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylate?
ethyl (3R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylate has a molecular weight of 270.37 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylate is sourced from PubChem (CID 70791582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).