potassium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C17H25KN2O7 — CID 23667945

IUPACpotassium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(C)COC(=O)NCC(C)(C)C1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2O1.[K+]
InChIInChI=1S/C17H26N2O7.K/c1-8(2)6-25-16(24)18-7-17(4,5)12-11(15(22)23)19-13(21)10(9(3)20)14(19)26-12;/h8-10,14,20H,6-7H2,1-5H3,(H,18,24)(H,22,23);/q;+1/p-1/t9-,10+,14-;/m1./s1
InChIKeyNQNCTZVZUQOTCP-QTFRNQDKSA-M
MW408.49 g/mol
LogP-3.44
Rot. Bonds7

About potassium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

potassium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23667945) has the molecular formula C17H25KN2O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is potassium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namepotassium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID23667945
Molecular FormulaC17H25KN2O7
Molecular Weight408.49 g/mol
Exact Mass408.13
IUPAC Namepotassium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(C)COC(=O)NCC(C)(C)C1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2O1.[K+]
InChIInChI=1S/C17H26N2O7.K/c1-8(2)6-25-16(24)18-7-17(4,5)12-11(15(22)23)19-13(21)10(9(3)20)14(19)26-12;/h8-10,14,20H,6-7H2,1-5H3,(H,18,24)(H,22,23);/q;+1/p-1/t9-,10+,14-;/m1./s1
InChIKeyNQNCTZVZUQOTCP-QTFRNQDKSA-M
XLogP-3.44
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 5-3.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze potassium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

potassium (5R,6R)-3-[1-[[acetyl(methyl)carbamoyl]amino]-2-methylpropan-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23699172
2-methylpropyl N-(2,2-dimethylpropyl)carbamate
CID 88893905
2-methylpropyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 115365837
sodium (6R,7R)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139688149
sodium (5R,6S)-3-(2-carbamoyloxyethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70358351
2-methylpropyl N-(2,2-difluoro-3-hydroxypropyl)carbamate
CID 106169028
2-methylpropyl 2-(2-methylpropoxycarbonylamino)acetate
CID 6420840
2-methylpropyl N-(2-hydroxypropyl)carbamate
CID 43427881
2-methylpropyl (4S,6S)-3-(acetyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 155445166
[tert-butyl(dimethyl)silyl] 2-(2-methylpropoxycarbonylamino)acetate
CID 529362
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(3-methoxy-3-oxopropyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 153319333
2-methylpropyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 108567446

Frequently Asked Questions

What is the IUPAC name of potassium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of potassium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23667945) is potassium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for potassium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for potassium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(C)COC(=O)NCC(C)(C)C1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2O1.[K+].
What is the InChIKey of potassium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is NQNCTZVZUQOTCP-QTFRNQDKSA-M. The full InChI is InChI=1S/C17H26N2O7.K/c1-8(2)6-25-16(24)18-7-17(4,5)12-11(15(22)23)19-13(21)10(9(3)20)14(19)26-12;/h8-10,14,20H,6-7H2,1-5H3,(H,18,24)(H,22,23);/q;+1/p-1/t9-,10+,14-;/m1./s1.
What are the key properties of potassium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
potassium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 408.49 g/mol, XLogP of -3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23667945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).