ethyl (1R,5R,6R)-7-tert-butyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate

C18H31NO3 — CID 134990133

IUPACethyl (1R,5R,6R)-7-tert-butyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H]2[C@@H](C1)N2C(C)(C)C
InChIInChI=1S/C18H31NO3/c1-7-13(8-2)22-15-11-12(17(20)21-9-3)10-14-16(15)19(14)18(4,5)6/h11,13-16H,7-10H2,1-6H3/t14-,15-,16-,19?/m1/s1
InChIKeyUXYQFYXXRVMJMV-OJEBHDCCSA-N
MW309.45 g/mol
LogP3.30
Rot. Bonds6

About ethyl (1R,5R,6R)-7-tert-butyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate

ethyl (1R,5R,6R)-7-tert-butyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate (PubChem CID 134990133) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is ethyl (1R,5R,6R)-7-tert-butyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5R,6R)-7-tert-butyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
PubChem CID134990133
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Nameethyl (1R,5R,6R)-7-tert-butyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H]2[C@@H](C1)N2C(C)(C)C
InChIInChI=1S/C18H31NO3/c1-7-13(8-2)22-15-11-12(17(20)21-9-3)10-14-16(15)19(14)18(4,5)6/h11,13-16H,7-10H2,1-6H3/t14-,15-,16-,19?/m1/s1
InChIKeyUXYQFYXXRVMJMV-OJEBHDCCSA-N
XLogP3.30
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R,4R,5R)-4-amino-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 90369391
ethyl (5R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 134896673
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 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 146156596
ethyl (3R,4R,5S)-5-amino-4-(carbamoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 142762316
ethyl 4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 77494181
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 (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;formic acid
CID 175155006
ethyl (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylate
CID 146065661
ethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate
CID 90367055

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5R,6R)-7-tert-butyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The IUPAC name of ethyl (1R,5R,6R)-7-tert-butyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate (CID 134990133) is ethyl (1R,5R,6R)-7-tert-butyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate.
What is the SMILES notation for ethyl (1R,5R,6R)-7-tert-butyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The canonical SMILES for ethyl (1R,5R,6R)-7-tert-butyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate is CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H]2[C@@H](C1)N2C(C)(C)C.
What is the InChIKey of ethyl (1R,5R,6R)-7-tert-butyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The InChIKey is UXYQFYXXRVMJMV-OJEBHDCCSA-N. The full InChI is InChI=1S/C18H31NO3/c1-7-13(8-2)22-15-11-12(17(20)21-9-3)10-14-16(15)19(14)18(4,5)6/h11,13-16H,7-10H2,1-6H3/t14-,15-,16-,19?/m1/s1.
What are the key properties of ethyl (1R,5R,6R)-7-tert-butyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate?
ethyl (1R,5R,6R)-7-tert-butyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate has a molecular weight of 309.45 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5R,6R)-7-tert-butyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate is sourced from PubChem (CID 134990133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).