(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

C17H25ClN2O5 — CID 67416790

IUPAC(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
SMILESCC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)C(C(C)(C)C)C[C@H]12
InChIInChI=1S/C17H25ClN2O5/c1-16(2,3)8-7-9-11(19-15(24)25-17(4,5)6)13(21)20(9)12(10(8)18)14(22)23/h8-9,11H,7H2,1-6H3,(H,19,24)(H,22,23)/t8?,9-,11+/m1/s1
InChIKeyDNCBKGURUZURTI-SNZBGZMYSA-N
MW372.85 g/mol
LogP2.69
Rot. Bonds2

About (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

(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 (PubChem CID 67416790) has the molecular formula C17H25ClN2O5 and a molecular weight of 372.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67416790
Molecular FormulaC17H25ClN2O5
Molecular Weight372.85 g/mol
Exact Mass372.15
IUPAC Name(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
SMILESCC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)C(C(C)(C)C)C[C@H]12
InChIInChI=1S/C17H25ClN2O5/c1-16(2,3)8-7-9-11(19-15(24)25-17(4,5)6)13(21)20(9)12(10(8)18)14(22)23/h8-9,11H,7H2,1-6H3,(H,19,24)(H,22,23)/t8?,9-,11+/m1/s1
InChIKeyDNCBKGURUZURTI-SNZBGZMYSA-N
XLogP2.69
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-3-methoxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56620220
(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,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 (6R,7S)-3-ethynyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 87391013
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
N,N-diethylethanamine;(6R,7R)-3-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67869107
tert-butyl N-[(6R,7R)-8-oxo-5-oxa-1-azabicyclo[4.2.0]octan-7-yl]carbamate
CID 130985784
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
(1R,3S,6S,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
CID 174051563
[(3R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamic acid
CID 141220052
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-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)C(C(C)(C)C)C[C@H]12.
What is the InChIKey of (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?
The InChIKey is DNCBKGURUZURTI-SNZBGZMYSA-N. The full InChI is InChI=1S/C17H25ClN2O5/c1-16(2,3)8-7-9-11(19-15(24)25-17(4,5)6)13(21)20(9)12(10(8)18)14(22)23/h8-9,11H,7H2,1-6H3,(H,19,24)(H,22,23)/t8?,9-,11+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 372.85 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67416790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).