ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pent-1-en-3-yloxycyclohexene-1-carboxylate

C16H26N2O4 — CID 170455201

IUPACethyl (3R,4R,5S)-4-acetamido-5-amino-3-pent-1-en-3-yloxycyclohexene-1-carboxylate
SMILESC=CC(CC)O[C@@H]1C=C(C(=O)OCC)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C16H26N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h5,9,12-15H,1,6-8,17H2,2-4H3,(H,18,19)/t12?,13-,14+,15+/m0/s1
InChIKeyMUAGTAQKUAIPBF-FGDMXMHKSA-N
MW310.39 g/mol
LogP1.06
Rot. Bonds7

About ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pent-1-en-3-yloxycyclohexene-1-carboxylate

ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pent-1-en-3-yloxycyclohexene-1-carboxylate (PubChem CID 170455201) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pent-1-en-3-yloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R,5S)-4-acetamido-5-amino-3-pent-1-en-3-yloxycyclohexene-1-carboxylate
PubChem CID170455201
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Nameethyl (3R,4R,5S)-4-acetamido-5-amino-3-pent-1-en-3-yloxycyclohexene-1-carboxylate
SMILESC=CC(CC)O[C@@H]1C=C(C(=O)OCC)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C16H26N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h5,9,12-15H,1,6-8,17H2,2-4H3,(H,18,19)/t12?,13-,14+,15+/m0/s1
InChIKeyMUAGTAQKUAIPBF-FGDMXMHKSA-N
XLogP1.06
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pent-1-en-3-yloxycyclohexene-1-carboxylate with MolForge

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Related Compounds

ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;formic acid
CID 175155006
ethyl (3R,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 44512453
ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 163202620
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;ethyl (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 158553070
acetyloxymethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 177228402
tetradecyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 66863379
ethyl (3R,4R,5S)-5-amino-4-(carbamoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 142762316
ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 146156596
ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate
CID 175674417
ethyl (3R,4R,5S)-5-amino-4-[(2-hydroxyacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 71616676
ethyl 5-amino-4-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;dihydrochloride
CID 171150102
ethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 53423532

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pent-1-en-3-yloxycyclohexene-1-carboxylate?
The IUPAC name of ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pent-1-en-3-yloxycyclohexene-1-carboxylate (CID 170455201) is ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pent-1-en-3-yloxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pent-1-en-3-yloxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pent-1-en-3-yloxycyclohexene-1-carboxylate is C=CC(CC)O[C@@H]1C=C(C(=O)OCC)C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pent-1-en-3-yloxycyclohexene-1-carboxylate?
The InChIKey is MUAGTAQKUAIPBF-FGDMXMHKSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h5,9,12-15H,1,6-8,17H2,2-4H3,(H,18,19)/t12?,13-,14+,15+/m0/s1.
What are the key properties of ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pent-1-en-3-yloxycyclohexene-1-carboxylate?
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pent-1-en-3-yloxycyclohexene-1-carboxylate has a molecular weight of 310.39 g/mol, XLogP of 1.06, 7 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-acetamido-5-amino-3-pent-1-en-3-yloxycyclohexene-1-carboxylate is sourced from PubChem (CID 170455201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).