ethyl (3R,4R,5S)-4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate

C17H30N2O3 — CID 10733764

IUPACethyl (3R,4R,5S)-4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate
SMILESC=CCN[C@H]1CC(C(=O)OCC)=C[C@@H](OC(CC)CC)[C@@H]1N
InChIInChI=1S/C17H30N2O3/c1-5-9-19-14-10-12(17(20)21-8-4)11-15(16(14)18)22-13(6-2)7-3/h5,11,13-16,19H,1,6-10,18H2,2-4H3/t14-,15+,16+/m0/s1
InChIKeyNZVGOOXTMRCQRY-ARFHVFGLSA-N
MW310.44 g/mol
LogP1.92
Rot. Bonds9

About ethyl (3R,4R,5S)-4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate

ethyl (3R,4R,5S)-4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate (PubChem CID 10733764) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is ethyl (3R,4R,5S)-4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R,5S)-4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate
PubChem CID10733764
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Nameethyl (3R,4R,5S)-4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate
SMILESC=CCN[C@H]1CC(C(=O)OCC)=C[C@@H](OC(CC)CC)[C@@H]1N
InChIInChI=1S/C17H30N2O3/c1-5-9-19-14-10-12(17(20)21-8-4)11-15(16(14)18)22-13(6-2)7-3/h5,11,13-16,19H,1,6-10,18H2,2-4H3/t14-,15+,16+/m0/s1
InChIKeyNZVGOOXTMRCQRY-ARFHVFGLSA-N
XLogP1.92
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R,5S)-4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate?
The IUPAC name of ethyl (3R,4R,5S)-4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate (CID 10733764) is ethyl (3R,4R,5S)-4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3R,4R,5S)-4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3R,4R,5S)-4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate is C=CCN[C@H]1CC(C(=O)OCC)=C[C@@H](OC(CC)CC)[C@@H]1N.
What is the InChIKey of ethyl (3R,4R,5S)-4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate?
The InChIKey is NZVGOOXTMRCQRY-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-5-9-19-14-10-12(17(20)21-8-4)11-15(16(14)18)22-13(6-2)7-3/h5,11,13-16,19H,1,6-10,18H2,2-4H3/t14-,15+,16+/m0/s1.
What are the key properties of ethyl (3R,4R,5S)-4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate?
ethyl (3R,4R,5S)-4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate has a molecular weight of 310.44 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R,5S)-4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate is sourced from PubChem (CID 10733764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).