tert-butyl (6R,7S)-3-ethynyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H26N2O5 — CID 87391013

IUPACtert-butyl (6R,7S)-3-ethynyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC#CC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]2CC1
InChIInChI=1S/C19H26N2O5/c1-8-11-9-10-12-13(20-17(24)26-19(5,6)7)15(22)21(12)14(11)16(23)25-18(2,3)4/h1,12-13H,9-10H2,2-7H3,(H,20,24)/t12-,13+/m1/s1
InChIKeyHAOOVDNHOGMXMU-OLZOCXBDSA-N
MW362.43 g/mol
LogP2.11
Rot. Bonds2

About tert-butyl (6R,7S)-3-ethynyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R,7S)-3-ethynyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 87391013) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is tert-butyl (6R,7S)-3-ethynyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7S)-3-ethynyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID87391013
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Nametert-butyl (6R,7S)-3-ethynyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC#CC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]2CC1
InChIInChI=1S/C19H26N2O5/c1-8-11-9-10-12-13(20-17(24)26-19(5,6)7)15(22)21(12)14(11)16(23)25-18(2,3)4/h1,12-13H,9-10H2,2-7H3,(H,20,24)/t12-,13+/m1/s1
InChIKeyHAOOVDNHOGMXMU-OLZOCXBDSA-N
XLogP2.11
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (6R,7S)-3-ethynyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(6R,7S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 14854210
(6S)-3-methoxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56620220
tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67414355
tert-butyl (6R,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67674090
tert-butyl N-[3-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate
CID 90748988
tert-butyl (6R,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67675581
(6R,7S)-4-tert-butyl-3-chloro-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67416790
methyl 3-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12896764
(6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22820528
tert-butyl (7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 58430341
tert-butyl N-[(2R,3S)-2-ethyl-1-formyl-4-oxoazetidin-3-yl]carbamate
CID 131076113
tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 91311843

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7S)-3-ethynyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (6R,7S)-3-ethynyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 87391013) is tert-butyl (6R,7S)-3-ethynyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (6R,7S)-3-ethynyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (6R,7S)-3-ethynyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C#CC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]2CC1.
What is the InChIKey of tert-butyl (6R,7S)-3-ethynyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is HAOOVDNHOGMXMU-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-8-11-9-10-12-13(20-17(24)26-19(5,6)7)15(22)21(12)14(11)16(23)25-18(2,3)4/h1,12-13H,9-10H2,2-7H3,(H,20,24)/t12-,13+/m1/s1.
What are the key properties of tert-butyl (6R,7S)-3-ethynyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (6R,7S)-3-ethynyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7S)-3-ethynyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 87391013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).